Article ID Journal Published Year Pages File Type
5417229 Journal of Molecular Structure: THEOCHEM 2009 5 Pages PDF
Abstract
Nickel-doped gold cluster anions, AunNi− (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 AunNi 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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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