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1.
Nanomaterials (Basel) ; 14(9)2024 Apr 26.
Article in English | MEDLINE | ID: mdl-38727356

ABSTRACT

In the last two decades, significant efforts have been particularly invested in two-dimensional (2D) hexagonal boron carbon nitride h-BxCyNz because of its unique physical and chemical characteristics. The presence of the carbon atoms lowers the large gap of its cousin structure, boron nitride (BN), making it more suitable for various applications. Here, we use density functional theory to study the structural, electronic, and magnetic properties of Pt-doped BC6N (Pt-BC6N, as well as its adsorption potential of small molecular gases (NO, NO2, CO2, NH3). We consider all distinct locations of the Pt atom in the supercell (B, N, and two C sites). Different adsorption locations are also considered for the pristine and Pt-doped systems. The formation energies of all Pt-doped structures are close to those of the pristine system, reflecting their stability. The pristine BC6N is semiconducting, so doping with Pt at the B and N sites gives a diluted magnetic semiconductor while doping at the C1 and C2 sites results in a smaller gap semiconductor. We find that all doped structures exhibit direct band gaps. The studied molecules are very weakly physisorbed on the pristine structure. Pt doping leads to much stronger interactions, where NO, NO2, and NH3 chemisorb on the doped systems, and CO2 physiorb, illustrating the doped systems' potential for gas purification applications. We also find that the adsorption changes the electronic and magnetic properties of the doped systems, inviting their consideration for spintronics and gas sensing.

2.
Eur Arch Otorhinolaryngol ; 281(5): 2243-2252, 2024 May.
Article in English | MEDLINE | ID: mdl-37966540

ABSTRACT

OBJECTIVES: To analyze and compare the available data about the outcomes of endoscopic and microscopic type I tympanoplasty. DATA SOURCES: PubMed, Cochrane library Ovid, Scopus, Google scholar, and ClinicalTrials. METHODS: We conducted a meta-analysis in accordance with the Preferred Reporting Items for Systematic reviews and Meta-Analyses (PRISMA) guidelines. We included comparative studies describing type I tympanoplasty, and comparing surgical outcomes of the endoscope with the microscope in terms of efficacy and safety. RESULTS: Our systematic search yielded 22 studies meeting the inclusion criteria and eligible for analysis. The pooled graft uptake rates and audiological results of endoscopic and microscopic tympanoplasty demonstrated non-significant differences. In contrast, endoscopic type I tympanoplasty outperforms microscopic tympanoplasty regarding a highly significant decrease not only in pooled mean operative time but also in the pooled complications rate. CONCLUSIONS: Based on our meta-analysis, the surgical outcomes of endoscope-assisted and microscope-assisted type I tympanoplasty in terms of postoperative hearing outcomes and the graft uptake rate were comparable. On the contrary, operative time and complications rate proved to be significantly reduced with endoscopy compared to microscopy. Hence, the endoscope is as efficient as the microscope in type I tympanoplasty but less invasive, fewer in complications and shorter in operative time.


Subject(s)
Tympanic Membrane Perforation , Tympanoplasty , Humans , Tympanoplasty/methods , Microscopy , Treatment Outcome , Myringoplasty/methods , Endoscopy/methods , Endoscopes , Tympanic Membrane Perforation/surgery , Retrospective Studies
3.
Am J Clin Nutr ; 117(5): 918-929, 2023 05.
Article in English | MEDLINE | ID: mdl-37137615

ABSTRACT

BACKGROUND: Preterm infants are at risk of long-chain polyunsaturated fatty acid (LCPUFA) deficiency. Recent studies on high-dose DHA; n-3 LCPUFA in preterm infants suggested potential positive effects on cognitive outcomes but raised concerns about some increased neonatal morbidities. These studies and recent recommendations for DHA supplementation generated controversy owing to the lack of balance between DHA and arachidonic acid (ARA; n-6 LCPUFA). OBJECTIVES: To identify the effect of enteral supplementation of DHA, with and without ARA, on necrotizing enterocolitis (NEC) in very preterm infants. METHODS: A systematic review of randomized and controlled trials compared enteral LCPUFAs with placebo or no supplementation in very preterm infants. We searched PubMed, Ovid-MEDLINE, EMBASE, Cochrane Central Register of Controlled Trials, and CINHAL databases from inception to July 2022. Data were extracted in duplicate using a structured proforma. A meta-analysis and metaregression with random-effects models were used. The interventions evaluated were DHA alone vs. that combined with ARA, source of DHA, dose, and supplement delivery methods. Methodological qualities and risk of bias were assessed using the Cochrane risk-of-bias tool. RESULTS: Fifteen randomized clinical trials (RCTs) included 3963 very preterm infants with 217 cases of NEC. Supplementation with DHA alone increased NEC (2620 infants; RR: 1.56; 95% CI: 1.02, 2.39) with no evidence of heterogeneity (I2 = 0.0%, P = 0.46). Multiple metaregression revealed significant reduction in NEC when ARA was supplemented with DHA (aRR 0.42; 95% CI: 0.21, 0.88). The source of DHA, dose, and feeding type revealed no associations with NEC. Two RCTs supplemented high-dose DHA to lactating mothers. There was a significant increase in risk of NEC with this approach (1148 infants; RR: 1.92; 95% CI: 1.02, 3.61) with no evidence of heterogeneity (I2 = 0.0, P = 0.81). CONCLUSIONS: Supplementation with DHA alone may increase risk of NEC. Concurrent supplementation with ARA needs to be considered when adding DHA to preterm infants' diet.


Subject(s)
Enterocolitis, Necrotizing , Infant, Premature, Diseases , Infant , Infant, Newborn , Humans , Enterocolitis, Necrotizing/prevention & control , Infant, Premature , Dietary Supplements , Infant, Very Low Birth Weight , Fatty Acids, Unsaturated
4.
Cancers (Basel) ; 15(3)2023 Jan 23.
Article in English | MEDLINE | ID: mdl-36765654

ABSTRACT

In nanotherapeutics, gaining insight about the drug interaction with the pore architecture and surface functional groups of nanocarriers is crucial to aid in the development of targeted drug delivery. Manganese ferrite impregnated graphene oxide (MnFe2O4/GO) with a two-dimensional sheet and spherical silica with a three-dimensional interconnected porous structure (MnFe2O4/silica) were evaluated for cisplatin release and cytotoxic effects. Characterization studies revealed the presence of Mn2+ species with a variable spinel cubic phase and superparamagnetic effect. We used first principles calculations to study the physisorption of cisplatin on monodispersed silica and on single- and multi-layered GO. The binding energy of cisplatin on silica and single-layer GO was ~1.5 eV, while it was about double that value for the multilayer GO structure. Moreover, we treated MCF-7 (breast cancer cells) and HFF-1 (human foreskin fibroblast) with our nanocomposites and used the cell viability assay MTT. Both nanocomposites significantly reduced the cell viability. Pt4+ species of cisplatin on the spinel ferrite/silica nanocomposite had a better effect on the cytotoxic capability when compared to GO. The EC50 for MnFe2O4/silica/cisplatin and MnFe2O4/GO/cisplatin on MCF-7 was: 48.43 µg/mL and 85.36 µg/mL, respectively. The EC50 for the same conditions on HFF was: 102.92 µg/mL and 102.21 µg/mL, respectively. In addition, immunofluorescence images using c-caspase 3/7, and TEM analysis indicated that treating cells with these nanocomposites resulted in apoptosis as the major mechanism of cell death.

5.
Nanomaterials (Basel) ; 12(24)2022 Dec 07.
Article in English | MEDLINE | ID: mdl-36558204

ABSTRACT

Hybrid structures often possess superior properties to those of their component materials. This arises from changes in the structural or physical properties of the new materials. Here, we investigate the structural, electronic, and gas-adsorption properties of hybrid structures made from graphene/hexagonal boron nitride and 2H-molybdenum disulfide (G/BN@MoS2) monolayers. We consider hybrid systems in which the G/BN patch is at the Mo plane (model I) and the S plane (model II). We find that the implanted hexagon of G or BN in MoS2 alters its electronic properties: G@MoS2 (I,II) are metallic, while BN@MoS2 (I) is an n-type conducting and BN@MoS2 (II) is semiconducting. We study the molecular adsorption of some diatomic gases (H2, OH, N2, NO, CO), triatomic gases (CO2, NO2, H2S, SO2), and polyatomic gases (COOH, CH4, and NH3) on our hybrid structures while considering multiple initial adsorption sites. Our results suggest that the hybrid systems may be suitable materials for some applications: G@MOS2 (I) for oxygen reduction reactions, BN@MoS2 (I,II) for NH3-based hydrogen production, and G@MoS2 (I) and BN@MoS2 (I,II) for filtration of No, Co, SO2, H2S, and NO2.

6.
Nanomaterials (Basel) ; 12(16)2022 Aug 10.
Article in English | MEDLINE | ID: mdl-36014604

ABSTRACT

Recent advances in experimental techniques allow for the fabrication of hybrid structures. Here, we study the electronic and molecular adsorption properties of the graphene (G)/hexagonal boron nitride (h-BN)-MXenes (Mo2C) hybrid nanosheets. We use first-principles calculations to explore the structure and electronic properties of the hybrid structures of G-2H-Mo2C and h-BN-2H-Mo2C with two different oxygen terminations of the Mo2C surface. The embedding of G or h-BN patches creates structural defects at the patch-Mo2C border and adds new states in the vicinity of the Fermi energy. Since this can be utilized for molecular adsorption and/or sensing, we investigate the ability of the G-M-O1 and BN-M-O1 hybrid structures to adsorb twelve molecules. Generally, the adsorption on the hybrid systems is significantly higher than on the pristine systems, except for N2 and H2, which are weakly adsorbed on all systems. We find that OH, NO, NO2, and SO2 are chemisorbed on the hybrid systems. COOH may be chemisorbed, or it may dissociate depending on its location at the edge between the G/h-BN and the MXene. NH3 is chemisorbed/physisorbed on the BN/G-M-O1 systems. CO, H2S, CO2, and CH4 are physisorbed on the hybrid systems. Our results indicate that the studied hybrid systems can be used for molecular filtration/sensing and catalysis.

7.
Phys Chem Chem Phys ; 24(5): 3035-3042, 2022 Feb 02.
Article in English | MEDLINE | ID: mdl-35040465

ABSTRACT

Monolayer MoSi2N4 (MoSiN) was successfully synthesized last year [Hong et al., Science369, 670 (2020)]. The MoSiN monolayer exhibited semiconducting characteristics and exceptional ambient stability, calling for more studies of its properties. Here, we conduct first-principle calculations to examine the structural, magnetic, and electronic properties of substitutional doping of MoSiN monolayers with transition metals (TM) at the Mo site (TM-MoSiN). We find that the Sc-, Y-, Ti-, and Zr-MoSiN are metallic systems, while Mn-, Tc-, and Ru-MoSiN are n-type conducting. The Fe-MoSiN is a dilute magnetic semiconductor, and the Ni-MoSiN is a metal (or half-metal). The inclusion of spin-orbit coupling turns them into a half-metal and a semimetal, respectively. We also find that the work function of TM-MoSiN and the bond lengths between the TM and neighbor atoms increase as the atomic radius and electronegativity of the TM atom increase, respectively. The Fe-, Co-, and Ni-MoSiN may be used in spintronic devices, while Mn-, Rh- and Pd-MoSiN could be utilized for spin filter applications.

8.
Phys Chem Chem Phys ; 23(37): 21183-21195, 2021 Sep 29.
Article in English | MEDLINE | ID: mdl-34528957

ABSTRACT

Motivated by the successful preparation of two-dimensional transition metal dichalcogenide (2D-TMD) nanomeshes in the last three years, we use density functional theory (DFT) to study the structural stability, mechanical, magnetic, and electronic properties of porous 2H-MoX2 (X = S, Se and Te) without and with pore passivation. We consider structures with multiple, systematically created pores. The molecular dynamics simulations and cohesive energy calculations showed the stability of the 2D-TMD nanomeshes, with larger stability for those with smaller pores. The lattice undergoes some deformations to accommodate the pore energetically, and as the pore size increases Young's modulus decreases. In most cases, the missing metal atoms disrupt the spin states' even population, resulting in some nanomeshes becoming magnetic. The electronic gaps of the MoX2 nanomesh systems are diminished because of the emergence of pore-edge localized mid-gap metal 4d states in the spin-polarized spectrum, making some systems half-metallic. The oxygen passivation of the pore edges of 2D-TMD nanomeshes restores the even population of spin states, and makes those systems metallic. Our results can be used in different applications such as spintronics, ion chelation, and molecular sensing applications.

9.
Mater Sci Eng C Mater Biol Appl ; 122: 111921, 2021 Mar.
Article in English | MEDLINE | ID: mdl-33641914

ABSTRACT

Carbon nanomaterials (CNMs) such as graphene quantum dots (GQDs), graphene oxide nanosheets (GO), single and multiwalled carbon nanotubes (SWCNTs, MWCNTs) exhibit different drug loading capacities, release rates, and targeting abilities. This explains the reported discrepancy of their associated therapeutic efficiencies when used as drug carrier systems. In this study, for the first time, two different types of GQDs named GQDs1 and GQDs2 were synthesized, fully characterized, loaded with the chemotherapeutic Doxorubicin (DOX) and compared with other CNMs under the same conditions. The effects of shape (spheres, tubes and sheets), size (30-180 nm), and surface charge (-64.9 to -11.85 mv) of the synthesized CNMs on DOX loading and release efficiency as well as cytotoxicity against MCF-7 cells were investigated. Furthermore, the biosafety of the synthesized GQDs was studied both at the in vitro level using human WI-38 cells and at the in vivo level at low and high doses of 5 and 20 mg/Kg using healthy female Wister rats. Results revealed that GO nanosheets showed the highest DOX loading capacity reaching 2.85 mg/mg while GQDs1 exhibited the highest release rate of 78.1%. The in vitro cytotoxicity evaluation indicated that the smallest spherical nanomaterial among the tested CNMs, namely GQDs1 was the most efficient one on delivering DOX into the cells and inhibiting their proliferation. Regarding the biosafety, all CNMs displayed no noticeable cytotoxicity against WI-38, except for GQDs2. Moreover, hematological, biochemical and histological assessment of both kidneys and livers of treated rats assured the high biosafety level. We also present new insights on the first principle calculations investigating the adsorption of DOX on GO and GQDs. The calculations showed that DOX molecules adsorbed almost equally on both nanoforms, however, the flaky nature of our GO monolayers allowed for sandwich-like structures to exist making its loading capacity superior over GQDs. Based on this comprehensive study, GQDs is the most promising type of the tested CNMs to be used in further studies.


Subject(s)
Graphite , Nanotubes, Carbon , Quantum Dots , Animals , Doxorubicin/pharmacology , Drug Carriers , Drug Delivery Systems , Drug Interactions , Female , Humans , Rats
10.
Am J Rhinol Allergy ; 35(5): 624-630, 2021 Sep.
Article in English | MEDLINE | ID: mdl-33430613

ABSTRACT

BACKGROUND: Different packing materials are applied to the nose at the end of surgery to maintain drainage and sinus ventilation of the paranasal sinuses and avoid some complications such as bleeding, infection, crustations, adhesions in the middle meatus and lateralization of the middle turbinate. OBJECTIVE: The study aims to compare the clinical outcomes of two absorbable packing materials, the synthetic polyurethane, and the naturally occurring Chitosan-based polymers (CBP) nasal packs, after functional endoscopic sinus surgery. METHODS: Fifty patients with bilateral chronic rhinosinusitis with nasal polypi were operated with 100 surgical cavities. At the end of the surgery, one side was randomly packed with synthetic polyurethane and the opposite side with CBP nasal pack. Measure their outcomes at week 1, 2, 4, 8 and 12 as the presence of remnants materials in the middle meatus, crustations, adhesions, bleeding, granulations, infection, and general satisfaction of patients. RESULTS: CBP nasal pack shows a statistically significant advantage only in the first two weeks as regard remnants material, crusting and bleeding. All over the 12 weeks, there was no statistically significant difference between the two types of packs as regard granulations, adhesions and infection. In the first month, eight patients of the CBP group experienced bad smell and two patients had watery rhinorrhea as adverse reaction without a statistically significant difference. Patients were generally satisfied without a statistically significant difference between the two types of packs. CONCLUSION: Synthetic polyurethane and Chitosan-based polymers nasal packs are safe and efficient regarding; the mucosal healing, bleeding control, and the overall satisfaction of patients. The CBP showed a higher statistically significant advantage in the first two weeks only regarding the amount of the retained material, crusting as well as bleeding. Patients packed with CBP experienced fish-like smelly odor and watery rhinorrhea but there is no statistically significant difference.


Subject(s)
Chitosan , Polyurethanes , Endoscopy , Humans , Polymers , Prospective Studies , Turbinates
11.
Nanotechnology ; 31(48): 485710, 2020 Nov 27.
Article in English | MEDLINE | ID: mdl-32936788

ABSTRACT

Graphene nanomeshes (GNMs) are novel materials that recently raised a lot of interest. They are fabricated by forming a lattice of pores in graphene. Depending on the pore size and pore lattice constant, GNMs can be either semimetallic or semiconducting with a gap large enough (∼ 0.5 eV) to be considered for transistor applications. The fabrication process is bound to produce some structural disorder due to variations in pore size. Recent electronic transport measurements in GNM devices (ACS Appl. Mater. Interfaces 10, 10 362, 2018) show a degradation of their bandgap in devices having pore-size disorder. It is therefore important to understand the effect of such variability on the electronic properties of semiconducting GNMs. In this work we use the density functional-based tight binding formalism to calculate the electronic properties of GNM structures with different pore sizes, pore densities, and with hydrogen and oxygen pore edge passivations. We find that structural disorder reduces the electronic gap and the carrier group velocity, which may interpret recent transport measurements in GNM devices. Furthermore, the trend of the bandgap with structural disorder is not significantly affected by the change in pore edge passivation. Our results show that even with structural disorder, GNMs are still attractive from a transistor device perspective.

13.
Minerva Anestesiol ; 86(5): 518-526, 2020 05.
Article in English | MEDLINE | ID: mdl-31680502

ABSTRACT

BACKGROUND: Early detection of post-thyroidectomy vocal cord dysfunction is crucial. This study compared GlideScope® with Macintosh direct laryngoscope (MDL) regarding the accuracy of assessment of post-thyroidectomy vocal cord dysfunction. METHODS: One hundred and twenty patients scheduled for elective thyroidectomy, aged 18 - 50 years, of either sex were enrolled in the study. Standard general anesthesia technique was used in all patients. At the end of operation, patients were randomly allocated into one of the following sequences: 1) examined with MDL then GlideScope®, or 2) examined with GlideScope® then MDL. Postoperative tele-laryngoscopic examination was done after 12 hours. The primary outcome of the study was the sensitivity and the specificity of GlideScope® to detect vocal cord dysfunction while the secondary outcomes were the Cormack-Lehane grade of the glottis visualization and the incidence of complications. RESULTS: The incidence of vocal cord dysfunction was 15 (12.5%); all cases were unilateral. The GlideScope® was more sensitive (86.7%) and specific (95.2%) with higher diagnostic accuracy (94.2%) for detecting vocal cord dysfunction than MDL. There was a high agreement between the GlideScope® findings and the final diagnosis (kappa 0.754 [95% CI: 0.581-0.928]). Cormack-Lehane score was significantly better by the GlideScope® than by the MDL (P<0.001). The incidence of hoarseness of voice was 32 (26.7%) with eight cases among the diagnosed patients. No cases of aspiration or stridor were recorded. CONCLUSIONS: This study demonstrates that GlideScope® is a better alternative to MDL for an accurate detection of post-thyroidectomy vocal cord dysfunction.


Subject(s)
Laryngoscopes , Thyroidectomy , Vocal Cord Dysfunction , Humans , Intubation, Intratracheal , Laryngoscopy , Prospective Studies , Thyroidectomy/adverse effects , Vocal Cord Dysfunction/diagnosis , Vocal Cord Dysfunction/etiology
14.
Database (Oxford) ; 20192019 01 01.
Article in English | MEDLINE | ID: mdl-31318422

ABSTRACT

IRAM is an online, open access, comprehensive database and analysis resource for virus capsids. The database includes over 200 000 hierarchically organized capsid-associated nucleotide and amino acid sequences, as well as 193 capsids structures of high resolution (1-5 Å). Each capsid's structure includes a data file for capsid domain (PDB), capsid symmetry unit (PDB) and capsid structure information (PSF); these contain capsid structural information that is necessary to run further computational studies. Physicochemical properties analysis is implemented for calculating capsid total charge at given radii and for calculating charge distributions. This resource includes BLASTn and BLASTp tools, which can be applied to compare nucleotide and amino acid sequences. The diverse functionality of IRAM is valuable to researchers because it integrates different aspects of virus capsids via a user-friendly interface. Such data are critical for studying capsid evolution and patterns of conservation. The IRAM database can also provide initial necessary information for the design of synthetic capsids for various biotechnological applications.


Subject(s)
Capsid Proteins , Capsid , Databases, Protein , Capsid/chemistry , Capsid/metabolism , Capsid Proteins/chemistry , Capsid Proteins/genetics , Capsid Proteins/metabolism
15.
RSC Adv ; 9(49): 28345-28356, 2019 Sep 09.
Article in English | MEDLINE | ID: mdl-35529663

ABSTRACT

Herein, different phases of MoS2 nanosheets were synthesized, characterized and tested for dye removal from water. The influence of the MoS2 phases as well as the 1T concentration on the adsorption performance of organic dyes MO, RhB and MB was deeply investigated. The results revealed that the 1T-rich MoS2 nanosheets have superior adsorption performance compared to other 2H and 3R phases. The kinetic results of the adsorption process demonstrate that the experimental data followed the pseudo-second order equation. Meanwhile, the adsorption of dyes over the obtained materials was fitted with several isotherm models. The Langmuir model gives the best fitting to the experimental data with maximum a adsorption capacity of 787 mg g-1. The obtained capacity is significantly higher than that of all previous reports for similar MoS2 materials. Computational studies of the 2H and 1T/2H-MoS2 phases showed that the structural defects present at the 1T/2H grain boundaries enhance the binding of hydroxide and carboxyl groups to the MoS2 surface which in turn increase the adsorption properties of the 1T/2H-MoS2 phase.

16.
Nanotechnology ; 30(8): 085709, 2019 Feb 22.
Article in English | MEDLINE | ID: mdl-30524043

ABSTRACT

Small-sized nanoparticles are widely used in applications such as catalysis, nanoelectronics, and hydrogen storage. However, the small size causes a common problem: agglomeration on the support template. One solution is to use templates that limit the mobility of the nanoparticles. Graphene nanomeshes (GNMs) are two dimensional porous structures with controllably passivated pores. In this work, we employ first principles calculations to investigate the potential for using GNMs as support templates for Ni clusters and, at the same time, study their magnetic and hydrogen storage properties. We consider two Ni clusters (Ni6 and Ni13) and two GNMs (O-terminated and N-terminated), comparing our results to those of isolated Ni clusters and those of Ni clusters on graphene. High stability of the Ni clusters is found on the N-GNM in contrast to the O-GNM. We quantify the hydrogen storage capacity by calculating the adsorption energy for multiple H2 molecules. The values on Ni x /N-GNM are significantly reduced as compared to the corresponding isolated Ni x clusters, but a high hydrogen storage capacity is maintained. The fact that Ni x /N-GNM hosts spin polarization is interesting for spintronic applications.

17.
RSC Adv ; 8(46): 26364-26370, 2018 Jul 19.
Article in English | MEDLINE | ID: mdl-35541940

ABSTRACT

MoS2 is a very attractive material and has been well studied for potential applications in various areas. However, due to the wide variety of factors affecting the molecular and electronic structure of MoS2, several contradictory reports about the adsorptive and photocatalytic properties of such materials have been published. In most of these reports, the effect of the actual phase of the materials on the properties was neglected. Here, different phases of MoS2 nanosheets (1T/2H, 1T/3R and 2H) have been obtained using the hydrothermal method with different Mo : S molar ratios and different autoclave filling ratios. The obtained materials have been thoroughly characterized using Raman, UV-vis, powder XRD, SEM, TEM and XPS measurements in order to accurately identify the existing phases in each material. A comparative study of the photocatalytic organic dye degradation efficiency under white light irradiation has been conducted using methyl orange to correlate the different activity of each material to the respective phase composition. The results indicate a much higher performance of the 1T/2H phase compared to the 2H and 3R phases. Detailed computational studies of the different phases revealed the emergence of mid-gap states upon introducing 1T sites into the 2H lattice. This leads to the improvement of the photocatalytic activity of 1T/2H compared to the other prepared materials.

18.
J Phys Condens Matter ; 29(5): 055301, 2017 Feb 08.
Article in English | MEDLINE | ID: mdl-27911883

ABSTRACT

Graphene nanomeshes (GNMs), formed by creating a superlattice of pores in graphene, possess rich physical and chemical properties. Many of these properties are determined by the pore geometry. In this work, we use first principles calculations to study the magnetic and electronic properties of metal-doped nitrogen-passivated GNMs. We find that the magnetic behaviour is dependent on the pore shape (trigonal versus hexagonal) as dictated by the number of covalent bonds formed between the 3d metal and the passivating N atoms. We also find that Cr and V doped trigonal-pore GNMs, and Ti doped GNMs are the most favourable for spintronic applications. The calculated magnetic properties of Fe-doped GNMs compare well with recent experimental observations. The studied systems are useful as spin filters and chemical sensors.

19.
J Chem Theory Comput ; 9(5): 2398-403, 2013 May 14.
Article in English | MEDLINE | ID: mdl-26583730

ABSTRACT

Graphene nanomeshes (GNMs) formed by the creation of pore superlattices in graphene are a possible route to graphene-based electronics due to their semiconducting properties, including the emergence of fractional electronvolt band gaps. The utility of GNMs would be markedly increased if a scheme to stably and controllably dope them was developed. In this work, a chemically motivated approach to GNM doping based on selective pore-perimeter passivation and subsequent ion chelation is proposed. It is shown by first-principles calculations that ion chelation leads to stable doping of the passivated GNMs-both n- and p-doping are achieved within a rigid-band picture. Such chelated or "crown" GNM structures are stable, high mobility semiconducting materials possessing intrinsic doping-concentration control; these can serve as building blocks for edge-free graphene nanoelectronics including GNM-based complementary metal oxide semiconductor (CMOS)-type logic switches.

20.
J Hepatobiliary Pancreat Surg ; 15(2): 224-7, 2008.
Article in English | MEDLINE | ID: mdl-18392720

ABSTRACT

Malignant hypercalcemia without bone metastasis may result from the abnormal secretion of parathyroid hormone (PTH) or PTH-related protein (PTH-rP). We present a case of possible PTH-rP-secreting mixed hepato/cholangiocarcinoma. In July 2000, a 52-year-old woman presented with right hypochondrial pain and weight loss. Imaging procedures revealed a 10-cm lesion involving the right hepatic lobe and the hilum. Retrohepatic inferior vena caval invasion was detected by abdominal angiography. Serum calcium was elevated, while intact PTH was undetectable. The rising level of hypercalcemia rapidly became life-threatening. Medical treatment with diphosphonate and octreotide was ineffective. Chemoembolization of the right branch of the hepatic artery, preceded by right portal vein embolization, helped regain normocalcemia and improve the patient's general condition. Extended right hepatectomy with prosthetic replacement of the vena cava and resection of the left portal vein was performed. Histopathology revealed mixed hepato/cholangiocarcinoma. Hypocalcemia appeared postoperatively but was successfully corrected. Recurrence of diffuse hepatic nodules resulted in recurrent hypercalcemia and death 3 and a half years after the surgery. This is the third case to be reported in the English-language literature. Paraneoplastic PTH-rP-induced hypercalcemia, which may be a fatal complication, can respond to arterial chemoembolization. Extensive hepatic resection may offer a good chance for survival.


Subject(s)
Bile Duct Neoplasms/complications , Bile Ducts, Intrahepatic , Carcinoma, Hepatocellular/complications , Cholangiocarcinoma/complications , Hypercalcemia/etiology , Paraneoplastic Syndromes/blood , Bile Duct Neoplasms/blood , Chemoembolization, Therapeutic , Cholangiocarcinoma/blood , Fatal Outcome , Female , Humans , Middle Aged , Parathyroid Hormone/blood
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