Citation: ZHAO Gao-Feng, WANG Yin-Liang, SUN Jian-Min, WANG Yuan-Xu. Geometries, Stabilities and Electronic Properties of Au₁₂M (M=Na, Mg, Al, Si, P, S, Cl) Clusters[J]. Acta Physico-Chimica Sinica, ;2012, 28(06): 1355-1360. doi: 10.3866/PKU.WHXB201204063 shu

Geometries, Stabilities and Electronic Properties of Au₁₂M (M=Na, Mg, Al, Si, P, S, Cl) Clusters

1.
Institute of Computational Materials Science, Henan University, Kaifeng 475004, Henan Province, P. R. China

Received Date: 14 February 2012
Available Online: 6 April 2012
Fund Project: 国家自然科学基金(10804027, 11011140321) (10804027, 11011140321)河南省教育厅自然科学基金(2011A140003)资助项目 (2011A140003)

The geometries, stabilities, and electronic properties of Au₁₂M (M=Na, Mg, Al, Si, P, S, Cl) clusters were systematically investigated by using first-principles calculations based on density functional theory (DFT). For each cluster, the average binding energy, the embedding energy, the vertical ionization potential, the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), the natural charge population analysis, and the natural bond orbital analysis (NBO) were calculated. The lowest-energy structures of Au₁₂M (M=Na, Mg, Al) clusters are cages with M encapsulated in the center, while structures of Au₁₂M (M=Si, P, S, Cl) clusters are pyramidal with M at the apex. The Au₁₂S cluster, having the full closed-shells, is the most stable. Furthermore, from the natural population analysis, it follows that charges transfer from Au to M in all the clusters. The NBO and HOMO analyses reveal that hybridization occurs between the Au s-d orbitals and the M p orbitals.
- Density functional theory,
- Cluster,
- Natural charge population analysis,
- Stability,
- Natural bond orbital analysis
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沈阳化工大学材料科学与工程学院沈阳 110142

Geometries, Stabilities and Electronic Properties of Au12M (M=Na, Mg, Al, Si, P, S, Cl) Clusters

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通讯作者: 陈斌, bchen63@163.com

Geometries, Stabilities and Electronic Properties of Au₁₂M (M=Na, Mg, Al, Si, P, S, Cl) Clusters