Stability of the V and Co atomic wires: a first-principles study.

We employ density-functional theory calculations plus pseudopotentials with the projector-augmented wave method to investigate the structural stability and electromagnetic characteristics of two infinite atomic wires made of vanadium (V) and cobalt (Co). We identify five stable V atomic wires and four stable Co atomic wires. The H structure of the V atomic wire shows semiconductor characteristics, and the other four structures show metallic properties. None of the V chains has magnetism. On the other hand, the four stable Co atomic wires have metal properties. The dimerized Co atomic chain is shown to be ferromagnetic with a maximum spin magnetic moment.

sp3-Bonded silicon allotropes based on the Kelvin problem.

The Kelvin problem, how to partition three-dimensional space into cells of equal volume with minimal area, is a fascinating one. Aggregations of bubbles are naturally physical illustrations of the Kelvin problem. And the superconductor Na8Si46 as an inspiration leads to an amazing discovery of the Weaire-Phelan (WP) structure of foam - the optimal solution to the Kelvin problem to date. Here based on the structural similarity between sp(3)-bonded silicon allotropes and the solutions to the Kelvin problem, a series of new sp(3)-hybridization silicon allotropes, named "Kelvin Silicons", are presented. Furthermore, the structural stability and electronic properties of these new silicon allotropes are investigated using density-functional theory (DFT) calculations. The results show that Kelvin Silicons are structurally stable semiconductors with indirect bandgaps in the range of 0.17-1.40 eV, and their bulk moduli are about 75.9-88.5% that of the diamond phase. The simulated X-ray diffraction spectra of the new silicon crystalline structures would provide more information for possible experimental observations and synthesis.

From Kelvin problem to Kelvin carbons.

As children's toys, soap bubbles also underpin many important scientific questions. What is the most efficient structure for foam? - the "Kelvin problem," has been one of the most intriguing science and widely discussed over the past hundred years. Soap bubbles' frameworks have similar topology with sp(3)-bonded carbon or silicon allotropes, e.g., Weaire-Phelan foam and superconducting clathrate Na8Si46. By looking at the most efficient structure for foams, we construct a series of new carbon allotropes, named "Kelvin carbons." Unexpectedly, all 11 Kelvin carbons are structurally stable wide-bandgap semiconductors, and their densities and their intrinsic hardnesses are both about 81%-87% that of diamond. The seventh state of Kelvin carbons, K(VII), is a very low energy carbon structure after graphite, diamond, lonsdaleite, and type-II carbon clathrate. Kelvin carbons, which constitute a "bridge" between macro-foams and micro-carbons, together with recently proposed novel carbon phases can enrich the study of carbon allotropes.

Structures and magnetic properties of Fe(n)B (n =1-12) clusters.

The configurations, electronic structures and magnetic properties of Fe(n)B (n = 1-12) clusters have been calculated within the framework of all-electron density functional theory. The calculated results indicate that the B atom prefers a surface site for all the lowest-energy structures of Fe(n)B with n = 1-9 and 11, while for Fe10B and Fe12B, the B atom is found to occupy a center site forming a B-centered Fe(n) cage. Furthermore, relatively large HOMO-LUMO gaps are found for Fe6B and Fe7B, indicating the chemical inertness of the two isomers. For Fe4B, and Fe12B, the spin magnetic moments of the Fe atom significantly increase, but the spin moments decrease slightly for all the other Fe(n)B clusters.

The structures and magnetic moments of Co-C clusters.

The geometries, binding energies, and magnetic moments of small CoC(N) (N = 1-8) and CO2C(N) (N = 1-6) clusters are studied systematically using all-electron density functional theory (DFT) with the generalized gradient approximation (GGA). The results indicate that, for the CoC(N) (N = 1-8) and Co2C(N) (N = 1-6) clusters, the lowest-energy structures are predicted to be linear structures except for CoC2 and CoC7. The ground states of the CoC(N) (N = 1-8) clusters are linear geometries (C(v)) with Co atom at one end. The ground states of the Co2C(N) (N = 1-6) clusters are linear geometries (D(h)) with the two Co atoms located at the two ends. For all the clusters, analysis of the Mülliken population shows that charge transfers from the Co atom(s) to the C atoms. The magnetic moment lies primarily on the Co atom(s).

Au42: a possible ground-state noble metallic nanotube.

A large hollow tubelike Au(42) is predicted as a new ground-state configuration based on the scalar relativistic density functional theory. The shape of this new Au(42) cluster is similar to a (5,5) single-wall gold nanotube, the two ends of which are capped by half of a fullerenelike Au(32). In the same way, a series of Au(n) (n = 37, 42, 47, 52, 57, 62, 67, 72, ..., Delta n = 5) tubelike structures has been constructed. The highest occupied molecular orbital-lowest unoccupied molecular orbital gaps suggested a significant semiconductor-conductor alternation in n is an element of [32,47]. Similar to the predictions and speculation of Daedalus [D. E. H. Jones, New Sci. 32, 245 (1966); E. Osawa, Superaromaticity (Kagaku, Kyoto, 1970), Vol. 25, pp. 854-863; Z. Yoshida and E. Osawa, Aromaticity Chemical Monograph (Kagaku Dojin, Kyoto, Japan, 1971), Vol. 22, pp. 174-176; D. A. Bochvar and E. G. Gal'pern, Dokl. Akad. Nauk SSSR 209, 610 (1973)], here a large hollow ground-state gold nanotube was predicted theoretically.

[The effect of puerarin on prevention of oxidative damage of cultured lens capsule epithelial cells].

OBJECTIVE: To investigate the peroxynitrite damage to the lens epithelial cells (LEC) and the prevention of this damage by puerarin in vitro. METHODS: This paper was experimental study. Rabbit LEC were isolated and cultured and the third or forth passage LEC were used in this experiment The experiment groups included: (1) CONTROL GROUP: Heat-pathogen free saline (NS) 200 microl was added to the medium; (2) ONOO- group: ONOO- 200 microl was added to obtain the terminal concentration at 0. 5 mmol/L; (3) Puerarin group: 5 microg/ml ONOO- and 10 microg/ml puerarin were added simultaneously. Then, the cells were cultured and collected after 6,12 or 24 hours. The nitrotyrosine (NT), a symbol of the ONOO-, was tested with immunofluorescence technique. The expression of NT protein was examined with Western blot method. The cell morphology was observed with light microscope. Cell apoptosis was examined via DNA ladder, flow cytometry and Fas/FasL immunohistochemical staining. These datas were analyzed by one-way-ANOVA and q test. RESULTS: During the 6 to 24 hours of experiment period, green color could be observed in the cell nucleus and cytoplasm of control group. Staining ranged from yellow to brown-yellow, then to brown color were observed in STZ group. Staining ranged from faint green to yellow green or faint green color were observed in puerarin group. Slight expression of nitrotyrosine (NT) could be seen in the control group. A moderate to strong expression of NT was observed at different stages in the STZ group (A = 77.22 +/- 2.44, 145.00 +/- 3.94, 235. 8 +/- 5.97). At 6 hours, a slight expression of NT could be seen in the control group (A = 72.78 +/- 2.64), this increased at 12 hours (A =89. 94 +/- 3.01) and decreased at 24 hours (A = 74. 44 +/- 3.00). With computer photo-analysis, there were significant differences between the control, STZ and puerarin groups at different period during the experiment (q = 78.12, 82.76, 69.98, P <0. 01). In the control group, cell morphology and gene DNA ladder were normal, minor apoptosis could be observed but no expression of Fas/FasL in the membrane and cytoplasm of the cells. Distinctive cell morphology changes and the typical "ladder bands" as well as the expression of Fas/FasL could be observed in STZ group. All of these aspects were comparatively normal in puerarin group. CONCLUSIONS: The LEC apoptosis induced by ONOO- in vitro could be alleviated by puerarin. Fas/FasL cell signal transduction pathway may affect and strengthen the apoptosis process mediated by ONOO-.