Ab initio study of small AunPd- (n=1-5) cluster anions

被引：10
|
作者：
Guo, Jian-Jun [1 ]
Shi, Jian
Yang, Jian
Die, Dong
机构：
[1] Xihua Univ, Inst Phys Appl, Chengdu 610039, Peoples R China
[2] Xihua Univ, Sch Math & Comp Engn, Chengdu 610039, Peoples R China
来源：
PHYSICA B-CONDENSED MATTER | 2007年 / 393卷 / 1-2期
关键词：
Au-Pd cluster anions; geometrical configuration; ab initio method;
D O I：
10.1016/j.physb.2007.01.025
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Ab initio method based on density-functional theory has been used to investigate the AunPd- (n = 1-5) cluster anions. The possible stable geometrical configurations with their electronic states are determined, and the energy gaps between the HOMO and LUMO of the ground states are investigated. Our results show that the one excess electron is strong enough to modify the known growth pattern of the neutral AunPd clusters, and indicate that the larger is the AunPd cluster, the smaller are the distortions by the one excess electron. (c) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：363 / 367
页数：5
相关论文
共 50 条
  • [1] Ab initio study of small AunPd2 (n=1-4) clusters
    Guo, JJ
    Yang, JX
    Die, D
    PHYSICA B-CONDENSED MATTER, 2005, 367 (1-4) : 158 - 164
  • [2] Density functional study of AunNi- (n=1-5) cluster anions
    Guo, Jian-Jun
    Yang, Ji-Xian
    Die, Dong
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009, 896 (1-3): : 1 - 5
  • [3] Ab initio study of small AunS, (n=1-5), and AunS2, (n=1-4), clusters
    Bravo-Pérez, G
    Garzón, IL
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2002, 619 : 79 - 89
  • [4] Study of the Reaction of Hydroxylamine with Iridium Atomic and Cluster Anions (n=1-5)
    Ciborowski, Sandra M.
    Buszek, Robert
    Liu, Gaoxiang
    Blankenhorn, Moritz
    Zhu, Zhaoguo
    Marshall, Mary A.
    Harris, Rachel M.
    Chiba, Tatsuya
    Collins, Evan L.
    Marquez, Sara
    Boatz, Jerry A.
    Chambreau, Steven D.
    Vaghjiani, Ghanshyam L.
    Bowen, Kit H.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2021, 125 (27): : 5922 - 5932
  • [5] An ab initio study of the anionic clusters Cl-(HF)n (n=1-5)
    Nemukhin, AV
    Granovsky, AA
    Firsov, DA
    MENDELEEV COMMUNICATIONS, 1999, (06) : 215 - 216A
  • [6] Ab-Initio Study of Isomeric Structures of Agn (n=1-5) Nanowires
    Srivastava, Pankaj
    Yadav, Kumar Saurabh
    Singh, Satyendra
    JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 2010, 7 (06) : 1059 - 1065
  • [7] Study of isomeric structures Cun(n=1-5) nanowires:: An ab-initio approach
    Srivastava, P
    Agrawal, BK
    JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 2006, 3 (01) : 110 - 117
  • [8] Ab initio study of small acetonitrile cluster anions -: art. no. 244307
    Takayanagi, T
    JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (24):
  • [9] Ab initio study of the (H2O...HF)n, n=1-5, complexes.
    Zvereva, NA
    13TH SYMPOSIUM AND SCHOOL ON HIGH-RESOLUTION MOLECULAR SPECTROSCOPY, 2000, 4063 : 122 - 125
  • [10] Ab-initio study of structural, electronic, and mechanical properties of BiN (N=1-5) nanowires
    Srivastava, P
    Shrivastava, S
    Shrivastava, AK
    JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 2005, 2 (01) : 108 - 116
12345