Geometrical, energetic and electronic properties of Aun–(C3H6O)m complexes (n=3,5, m ≤ n): A density functional theory study

doi:10.1088/1674-1056/19/8/083602

中国物理B ›› 2010, Vol. 19 ›› Issue (8): 83602-083602.doi: 10.1088/1674-1056/19/8/083602

Geometrical, energetic and electronic properties of Au_n–(C₃H₆O)_m complexes (n=3,5, m ≤ n): A density functional theory study

李迎春, 杨传路, 孙美玉, 李晓霞, 安义鹏, 王美山

School of Physics, Ludong University, Yantai 264011, China

收稿日期:2009-03-31 修回日期:2010-01-06 出版日期:2010-08-15 发布日期:2010-08-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10674114 and 10974078).

Geometrical, energetic and electronic properties of Au_n–(C₃H₆O)_m complexes (n=3,5, m ≤ n): A density functional theory study

Li Ying-Chun(李迎春), Yang Chuan-Lu(杨传路)^†, Sun Mei-Yu(孙美玉), Li Xiao-Xia(李晓霞),An Yi-Peng(安义鹏), and Wang Mei-Shan(王美山)

School of Physics, Ludong University, Yantai 264011, China

Received:2009-03-31 Revised:2010-01-06 Online:2010-08-15 Published:2010-08-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10674114 and 10974078).

摘要/Abstract

摘要： The interactions of acetone molecules with clusters of Au₃ and Au₅ are investigated by using a density functional theory (DFT) within a generalized gradient approximation (GGA). The geometries, adsorption energies and deformation electron density distributions are used to analyse these interactions. The present calculations show that more than one acetone molecule can be adsorbed onto small gold clusters, and this adsorption is different from that of single molecule absorption. The coordination number of the adsorption site on the gold cluster is the dominant factor responsible for the strength of the interactions. The effects of the Au–O bond lengths in the complexes on adsorption energies between Au clusters and acetone molecules are also examined.

Abstract: The interactions of acetone molecules with clusters of Au₃ and Au₅ are investigated by using a density functional theory (DFT) within a generalized gradient approximation (GGA). The geometries, adsorption energies and deformation electron density distributions are used to analyse these interactions. The present calculations show that more than one acetone molecule can be adsorbed onto small gold clusters, and this adsorption is different from that of single molecule absorption. The coordination number of the adsorption site on the gold cluster is the dominant factor responsible for the strength of the interactions. The effects of the Au–O bond lengths in the complexes on adsorption energies between Au clusters and acetone molecules are also examined.

Key words: acetone molecule, gold cluster, complex, adsorption

中图分类号: (Polymers and organic compounds)

71.20.Rv

61.46.Bc (Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate)) 68.43.Mn (Adsorption kinetics ?) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

李迎春, 杨传路, 孙美玉, 李晓霞, 安义鹏, 王美山. Geometrical, energetic and electronic properties of Au_n–(C₃H₆O)_m complexes (n=3,5, m ≤ n): A density functional theory study[J]. 中国物理B, 2010, 19(8): 83602-083602.

Li Ying-Chun(李迎春), Yang Chuan-Lu(杨传路), Sun Mei-Yu(孙美玉), Li Xiao-Xia(李晓霞),An Yi-Peng(安义鹏), and Wang Mei-Shan(王美山). Geometrical, energetic and electronic properties of Au_n–(C₃H₆O)_m complexes (n=3,5, m ≤ n): A density functional theory study[J]. Chin. Phys. B, 2010, 19(8): 83602-083602.

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Geometrical, energetic and electronic properties of Au_n–(C₃H₆O)_m complexes (n=3,5, m ≤ n): A density functional theory study

Geometrical, energetic and electronic properties of Au_n–(C₃H₆O)_m complexes (n=3,5, m ≤ n): A density functional theory study

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