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Structures and electronic properties of AUn-1Cu and AUn (n ≤ 9) clusters
引用本文:王红艳,李喜波,唐永建,R.BruceKing,HenryF.SchaeferIII.Structures and electronic properties of AUn-1Cu and AUn (n ≤ 9) clusters[J].中国物理 B,2007,16(6):1660-1664.
作者姓名:王红艳  李喜波  唐永建  R.BruceKing  HenryF.SchaeferIII
作者单位:Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602, USA;Research Center of Laser Fusion, China Academy of Engineering Physical, Mianyang 621900, China;Research Center of Laser Fusion, China Academy of Engineering Physical, Mianyang 621900, China;Research Center of Laser Fusion, China Academy of Engineering Physical, Mianyang 621900, China;Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602, USA
基金项目:Project supported by the National Natural Foundation of China (Grant No~10276028).
摘    要:A systematic study on the structure and electronic properties of gold clusters doped each with one copper atom has been performed using the density functional theory. The average bond lengths in the Aun-1Cu (n ≤ 9) bimetallic clusters are shorter than those in the corresponding pure gold clusters. The ionization potentials of the bimetallic clusters Aun-1Cu (n 〈 9) are larger than those of the corresponding homoatomic gold clusters except for Aus. The energy gaps of the Au-Cu binary clusters are narrower than those of the Aun clusters except AuCu and Au3Cu. No obvious even-odd effect exists in the variations of the electron affinities and ionization potentials for the Aun-1Cu (n ≤ 9) clusters, which is in contrast to the case of gold clusters Aun.

关 键 词:金-铜双金属团簇  铜团簇  结构  电子性质  键合能
收稿时间:2006-02-19
修稿时间:2006-02-192006-12-26

Structures and electronic properties of Aun-1Cu and Aun (n≤9) clusters
Wang Hong-Yan,Li Xi-Bo,Tang Yong-Jian,R. Bruce King and Henry F. Schaefer III.Structures and electronic properties of Aun-1Cu and Aun (n≤9) clusters[J].Chinese Physics B,2007,16(6):1660-1664.
Authors:Wang Hong-Yan  Li Xi-Bo  Tang Yong-Jian  R Bruce King and Henry F Schaefer III
Institution:1.Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China ;2. Research Center of Laser Fusion, China Academy of Engineering Physical, Mianyang 621900, China ;3. Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602, USA
Abstract:A systematic study on the structure and electronic properties of gold clusters doped each with one copper atom has been performed using the density functional theory. The average bond lengths in the Au$_{n - 1}$Cu ($n \le 9$) bimetallic clusters are shorter than those in the corresponding pure gold clusters. The ionization potentials of the bimetallic clusters Au$_{n-1}$Cu ($n \le 9$) are larger than those of the corresponding homoatomic gold clusters except for Au$_{5}$. The energy gaps of the Au--Cu binary clusters are narrower than those of the Au$_{n}$ clusters except AuCu and Au$_{3}$Cu. No obvious even--odd effect exists in the variations of the electron affinities and ionization potentials for the Au$_{n - 1}$Cu ($n \le $ 9) clusters, which is in contrast to the case of gold clusters Au$_{n}$.
Keywords:Au-Cu bimetallic cluster  equilibrium geometry  bond energy  HOMO--LUMO gap
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