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Your search keyword '"Yang Ji-xian"' showing total 3 results
Start Over Author "Yang Ji-xian" Journal journal of molecular structure: theochem
3 results on '"Yang Ji-xian"'

1. First principle calculation on AunPt2 (n=1–4) clusters

Author

Die Dong, Yang Ji-xian, and Guo Jian-Jun

Subjects
Chemistry, Physics::Atomic and Molecular Clusters, Cluster (physics), First principle, Electron configuration, Physical and Theoretical Chemistry, Atomic physics, Condensed Matter Physics, Biochemistry, Basis set
Abstract

The geometries of the lowest-lying isomers of Au n Pt 2 , ( n =1–4), clusters are determined using the density functional method B3LYP with relativistic effective core potentials (RECP) and LANL2DZ basis set. Several low-lying isomers were determined, and many of them in electronic configurations with a high spin multiplicity. The stability trend of Pt-doped Au n clusters are compared to that of pure Au n clusters. Our results show that the gold–platinum interaction is strong enough to improve the cluster stability, and indicate that the larger the Au n cluster is, smaller the distortions by substitution of the two Pt atoms are.

Published
2006
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3. Density functional study of Au n Ni− (n=1–5) cluster anions

Author

Guo, Jian-Jun, Yang, Ji-Xian, and Die, Dong

Subjects
*DENSITY functionals, *COLLOIDAL gold, *ELECTRONIC structure, *ANIONS, *SEMICONDUCTOR doping, *EXCESS electrons
Abstract

Abstract: Nickel-doped gold cluster anions, Au n Ni− (n =1–5), were investigated using the density functional method B3LYP with relativistic effective core potentials (RECP) and LANL2DZ basis set. The possible stable geometrical configurations with their electronic states are determined, and many of them in electronic configurations with a high spin multiplicity. The stability trend of the anionic clusters is compared to that of neutral clusters. Our results show that the one excess electron is strong enough to modify the known growth pattern and stability trend of the neutral Au n Ni clusters, and indicate that the stability and electron affinity of the clusters alter with odd-even oscillations as a function of the number of gold atoms. [Copyright &y& Elsevier]

Published
2009
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