ABSTRACT
Density functional theory (DFT) is invoked to investigate the interaction between the canonical (CN) and non-canonical (NC) bases with pristine Si2BN (Si2BN) and Phosphorous-doped Si2BN (P-dop-Si2BN) sheets. Inquest for the better sensing substrate is decided through the adsorption energy calculation which reveals that doping of phosphorous atom enhances the adsorption strength of AT (-83.74 kcal/mol) AU (-82.77 kcal/mol) and GC (-96.36 kcal/mol) base pairs. The CN and NC bases have higher adsorption energy than the previous reported values which concludes that the P-dop-Si2BN sheet will be optimal substrate to sense the bases. Meanwhile, the selected CN and NC (except hypoxanthine) bases interact with sheet in parallel manner which infers the π-π interaction with Si2BN and P-dop-Si2BN sheets. The energy gap variation (ΔEg%) of the P-dop-Si2BN complexes has a noticeable change, ranging from -24.75 to -197.28% which thrust the sensitivity of the P-dop-Si2BN sheet over the detection of CN and NC bases. The natural population analysis (NPA) and electron density difference map (EDDM) confirms that charges are transferred from CN and NC bases to Si2BN and P-dop-Si2BN sheet. The optical property of the P-dop-Si2BN complexes reveals that the noticeable red and blue shift in the visible and near-infrared regions (778 nm to 1143 nm) has been observed. Therefore, the above results conclude that the P-dop-Si2BN sheet plays a potential candidate to detect the CN and NC bases which contribute to the development of biosensors and DNA/RNA sequencing devices.Communicated by Ramaswamy H. Sarma.
ABSTRACT
Recent advancements in two-dimensional (2D) allotropes of carbon materials and their usage as superior CO2 adsorbents can decrease the detrimental impact of CO2 on climate change. With the use of quantum chemical calculations, the effect of metal clusters (Agn = 1-4 and Pdn = 1-4) on the structural and electrical characteristics of 55-77 2D graphene sheet is examined in the current work with an aim towards enhancing CO2 capture capacity. The findings revealed that the binding energy (Eb) of the 55-77 sheet decoration with Pdn = 1-4 metal clusters are greater owing to chemisorption by 1.17 eV, 1.69 eV, 0.27 eV, and 1.58 eV than the decoration with Agn = 1-4 clusters. Moreover, CO2 molecules adsorb on the Pdn = 1-4 cluster decorated systems having -0.35 eV, 0.83 eV, 1.53 eV, and -0.98 eV greater adsorption energies than on the Agn = 1-4 decorated 55-77 sheet due to a stronger charge transfer. Further, the findings of an atoms in molecules (AIM) study show that the interaction between CO2 and Pdn = 1-4 decorated 55-77 sheet is partially covalent and non-covalent, confirming the greater charge transfer between the CO2 molecule and Pdn = 1-4 decorated 55-77 systems. Moreover, the CO2 adsorption on Pdn = 1-4 decorated 55-77 systems is clearly demonstrated by non-covalent interaction (NCI) analysis to be a strong electrostatic interaction at sign(λ2)ρ = -0.05 a.u, and this is further supported by an electron localization function (ELF) map. The highest CO2 adsorption capacity is obtained for 55-77/Pd1+CO2 with the value of 6.27 wt % which concludes 55-77 sheet with Pdn decoration is a more suitable structure for CO2 adsorption than the Agn decorated system.
