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

doi:10.1016/j.theochem.2009.06.041

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Journal article

A density functional theory study of the Au₇H_n (n = 1–10) clusters

Zhang, Meng Department of Physics, East China University of Science and Technology, Shanghai, China
He, Li-Ming Department of Physics, East China University of Science and Technology, Shanghai, China
Zhao, Li-Xia Department of Physics, East China University of Science and Technology, Shanghai, China
Feng, Xiao-Juan Department of Physics, East China University of Science and Technology, Shanghai, China
Cao, Wei Department of Physics, University of Fribourg, Switzerland
Luo, You-Hua Department of Physics, East China University of Science and Technology, Shanghai, China

03.07.2009

Published in:

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

English The geometries, electronic, and magnetic properties of the Au₇H_n (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 Au₇H_n systems indicating Au₇H_n clusters possess tunable magnetic properties by adding even or odd number of H atoms.

Faculty

Faculté des sciences et de médecine

Department

Département de Physique

Language