Ab Initio Study of Neutral and Charged Copper Bromide (CuBr)n(+) Clusters (n=1-6)

被引：11
|
作者：
Rabilloud, F. [1 ,2 ,3 ]
Mathian, D. [1 ,2 ,3 ]
机构：
[1] Univ Lyon, F-69622 Lyon, France
[2] Univ Lyon 1, F-69622 Villeurbanne, France
[3] CNRS, LASIM, UMR 5579, Lyon, France
来源：
JOURNAL OF CLUSTER SCIENCE | 2012年 / 23卷 / 01期
关键词：
Copper bromide clusters; Noble metal halide clusters; DFT; Structures; Cluster; CUPROUS CHLORIDE; ELECTRONIC-PROPERTIES; ENERGY; CU; SPECTROSCOPY; AU; PSEUDOPOTENTIALS; EVOLUTION; AG; BR;
D O I：
10.1007/s10876-012-0444-4
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
A theoretical study in the framework of the density functional theory is performed to investigate the stability, the structural and electronic properties of both neutral and cationic copper bromide clusters (CuBr)(n)((+)), n = 1-6. The most stable isomers are found to be cyclic arrangements. Calculated infrared frequencies are compared with the available experimental spectra. The nature of the ionio-covalent bonding is characterized. The fragmentation, the ionization potentials are also investigated.
引用
收藏
页码：165 / 176
页数：12
相关论文
共 50 条
  • [1] Ab Initio Study of Neutral and Charged Copper Bromide (CuBr)n(+) Clusters (n = 1–6)
    F. Rabilloud
    D. Mathian
    [J]. Journal of Cluster Science, 2012, 23 : 165 - 176
  • [2] Ab initio study of XenI- (n=1-6) clusters
    Li, Xinying
    Zhao, Yongfang
    Jing, Xiaogong
    Liu, Fengli
    Hao, Fengyou
    [J]. CHEMICAL PHYSICS, 2006, 328 (1-3) : 64 - 68
  • [3] Ab initio study of ArnI- (n=1-6) clusters
    Li Xinying
    Cao Xue
    Jiang Junhua
    Zhao Yongfang
    [J]. PHYSICA SCRIPTA, 2008, 78 (06)
  • [4] Ab initio study of neutral and charged SinNap(+) (n ≤ 6, p ≤ 2) clusters
    Sporea, C
    Rabilloud, F
    Allouche, AR
    Frécon, M
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (03): : 1046 - 1051
  • [5] Ab initio study of silver bromide AgnBrp(+) clusters (n≤6, p=n, n-1)
    Rabilloud, F
    Spiegelman, F
    L'Hermite, JM
    Labastie, P
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (01): : 289 - 305
  • [6] Ab initio calculations on (MgO)(n), (CaO)(n), and (NaCl)(n) clusters (n=1-6)
    Malliavin, MJ
    Coudray, C
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (06): : 2323 - 2330
  • [7] Ab initio calculation of neutral and singly charged Mgn (n ≤ 11) clusters
    Zhang, Jian-Min
    Duan, Ying-Ni
    Xu, Ke-Wei
    Ji, Vincent
    Man, Zhen-Yong
    [J]. PHYSICA B-CONDENSED MATTER, 2008, 403 (18) : 3119 - 3124
  • [8] Density functional and ab initio study of Cr(CO)n (n=1-6) complexes
    Kim, Joonghan
    Kim, Tae Kyu
    Kim, Jangbae
    Lee, Yoon Sup
    Ihee, Hyotcherl
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (21): : 4697 - 4710
  • [9] Ab initio study of MKrn2+(M = Cu, Ag, and Au, n=1-6) clusters
    Li, Xinying
    [J]. JOURNAL OF MOLECULAR MODELING, 2012, 18 (03) : 1003 - 1008
  • [10] Ab initio study of MKrn2+(M = Cu, Ag, and Au, n = 1-6) clusters
    Xinying Li
    [J]. Journal of Molecular Modeling, 2012, 18 : 1003 - 1008
12345