中国物理B ›› 2009, Vol. 18 ›› Issue (7): 2709-2718.doi: 10.1088/1674-1056/18/7/014

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Density functional study of Al-doped Au clusters

赵丽霞, 冯晓娟, 曹廷廷, 梁晓, 罗有华   

  1. Department of Physics, East China University of Science and Technology, Shanghai 200237, China
  • 收稿日期:2008-07-21 修回日期:2009-01-21 出版日期:2009-07-20 发布日期:2009-07-20
  • 基金资助:
    Project supported in part by the National Natural Science Foundation of China (Grant No 10174086) and the Foundation for the research starting of East China University of Science and Technology (Grant No YK0142109).

Density functional study of Al-doped Au clusters

Zhao Li-Xia(赵丽霞)†, Feng Xiao-Juan(冯晓娟), Cao Ting-Ting(曹廷廷), Liang Xiao(梁晓), and Luo You-Hua(罗有华)   

  1. Department of Physics, East China University of Science and Technology, Shanghai 200237, China
  • Received:2008-07-21 Revised:2009-01-21 Online:2009-07-20 Published:2009-07-20
  • Supported by:
    Project supported in part by the National Natural Science Foundation of China (Grant No 10174086) and the Foundation for the research starting of East China University of Science and Technology (Grant No YK0142109).

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摘要： The equilibrium geometries and electronic properties of AunAl, up to n=13, have been systematically investigated using the density functional theory. The results show that, for the AunAl clusters, two patterns are identified. Pattern one (n=2, 3, 8), the lowest-energy geometries prefer two-dimensional structures. Pattern two (n=4-7, 9--13), the lowest-energy geometries prefer three-dimensional structures. According to the analysis of the binding energy and the fragmentation energy, AunAl clusters with odd n are found to be more stable than those with even n. The same trend of alternation can be illuminated according to the computational results in the HOMO--LUMO gap, the ionization potential, and the electron affinities. The Al atom not only changes the structures of pure gold clusters, but also enhances their stabilities. NBO analysis indicates 6s orbital of Au atom hybridizes with 3p orbital of Al atom.

Abstract: The equilibrium geometries and electronic properties of AunAl, up to n=13, have been systematically investigated using the density functional theory. The results show that, for the AunAl clusters, two patterns are identified. Pattern one (n=2, 3, 8), the lowest-energy geometries prefer two-dimensional structures. Pattern two (n=4-7, 9--13), the lowest-energy geometries prefer three-dimensional structures. According to the analysis of the binding energy and the fragmentation energy, AunAl clusters with odd n are found to be more stable than those with even n. The same trend of alternation can be illuminated according to the computational results in the HOMO--LUMO gap, the ionization potential, and the electron affinities. The Al atom not only changes the structures of pure gold clusters, but also enhances their stabilities. NBO analysis indicates 6s orbital of Au atom hybridizes with 3p orbital of Al atom.

Key words: AunAl clusters, equilibrium geometries, electronic properties, NBO analysis

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

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61.46.Bc (Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate)) 71.20.Be (Transition metals and alloys) 73.22.-f (Electronic structure of nanoscale materials and related systems) 71.15.Nc (Total energy and cohesive energy calculations)