Article ID Journal Published Year Pages File Type
5417116 Journal of Molecular Structure: THEOCHEM 2009 5 Pages PDF
Abstract

The geometries, electronic, and magnetic properties of the Au7Hn (n = 1-10) clusters have been systematically investigated by using relativistic all-electron density functional theory with generalized gradient approximation. It is found that the Au7 on the whole retains its triangle structure after hydrogen atoms adsorption and adsorbing hydrogen atoms can stabilize the Au7 structure. The Au7H7 cluster is much higher stability than the neighboring clusters. The pronounced even-odd alternation of the magnetic moments is observed in the Au7Hn systems indicating Au7Hn clusters possess tunable magnetic properties by adding even or odd number of H atoms.

Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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