Faculté des sciences

A density functional theory study of the Au₇Hn (n = 1–10) clusters

Zhang, Meng ; He, Li-Ming ; Zhao, Li-Xia ; Feng, Xiao-Juan ; Cao, Wei ; Luo, You-Hua

In: Journal of Molecular Structure: THEOCHEM, 2009, vol. 911, no. 1-3, p. 65-69

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... Plus

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    Summary
    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.