A density functional theory study of the Au₇Hn (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
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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 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.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Physique
- Language
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- English
- Classification
- Physics
- License
- License undefined
- Identifiers
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- RERO DOC 12668
- DOI 10.1016/j.theochem.2009.06.041
- Persistent URL
- https://folia.unifr.ch/unifr/documents/301225
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