Size- and charge-dependent geometric and electronic structures of Bi[sub n] (Bi[sub n][sup -]) clusters (n = 2--13) by first-principles simulations
Liming Gao, Pinglin Li, Heqiang Lu, S. F. Li, and Z. X. Guo
Neutral and negatively charged bismuth clusters, Bi and Bi (n=213), are investigated by first-principles simulations with the scalar-relativistic projector-augmented wave potential and the spin-polarized generalized gradient approximation. Both types of clusters show size-dependent odd-even oscillat ... [J. Chem. Phys. 128, 194304 (2008)] published Thu May 15, 2008.
Electronic and structural investigations of gold clusters doped with copper: Au[sub n - 1]Cu[sup -] (n = 13--19)
Shahab Zorriasatein, Kavita Joshi, and D. G. Kanhere
We have obtained the ground state and the equilibrium geometries of Au and AuCu in the size range of n=1319. We have used first principles density functional theory within plane wave and Gaussian basis set methods. For each of the cluster we have obtained at least 100 distinct isomers. The anions of ... [J. Chem. Phys. 128, 184314 (2008)] published Wed May 14, 2008.
A new class of silicon-carbon clusters: A full study of the hydrogenated Si[sub n]C[sub 2]H[sub 2], n = 3,4,5, clusters in comparison with their isoelectronic carboranes C[sub 2]B[sub n]H[sub n + 2]
Aristides D. Zdetsis
The structural and electronic characteristics of the SiCH, n=3,4,5, clusters are studied by ab initio calculations based on coupled cluster and density functional theory using the hybrid B3LYP functional. It is demonstrated that all three clusters are structurally and electronically homologous to th ... [J. Chem. Phys. 128, 184305 (2008)] published Fri May 9, 2008.
Comparative study of Rare Gas-H$_2$ triatomic complexes. (arXiv:0805.2356v1 [physics.atm-clus])
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