Structure, Electronic Properties and Interaction of MRnn +(n=1-3, M = Cu, Ag and Au) Clusters: Ab Initio Calculations

被引：1
|
作者：
Li Xinying [1 ]
Cao Xue [1 ]
Wang Yusheng [2 ]
机构：
[1] Henan Univ, Sch Phys & Elect, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China
[2] N China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450011, Peoples R China
来源：
JOURNAL OF CLUSTER SCIENCE | 2012年 / 23卷 / 04期
关键词：
Structure and stability; NBO; ELF; RDG; CONSISTENT BASIS-SETS; CONVERGENT BASIS-SETS; NOBLE-GAS ATOM; MICROWAVE-SPECTRA; HYPERFINE CONSTANTS; CHEMICAL-BONDS; AR; KR; XENON; XE;
D O I：
10.1007/s10876-012-0485-8
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The structures and stabilities of MRn (n) (+) (n = 1-3, M = Cu, Ag and Au) series at the CCSD(T) theoretical level are performed. The n = 2 systems are more stable than its neighbours. The role of the interaction is investigated using the natural bond orbital analysis, Laplacian, electron localization function and reduced density gradient analysis. The results show the intermediate character in the M-Rn interaction.
引用
收藏
页码：995 / 1002
页数：8
相关论文
共 50 条
  • [41] Ab Initio Study of Structural and Electronic Properties of AInN (n=1-22) Clusters
    Sharma, Hitesh
    Garg, Isha
    Dharamvir, Keya
    Jindal, V. K.
    JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 2010, 7 (11) : 2297 - 2307
  • [42] Ab initio calculations of the electronic structure and optical properties of ferroelectric tetragonal BaTiO3
    Bagayoko, D
    Zhao, GL
    Fan, JD
    Wang, JT
    JOURNAL OF PHYSICS-CONDENSED MATTER, 1998, 10 (25) : 5645 - 5655
  • [43] Onset of Amorphous Structure in CaCO3: Geometric and Electronic Structures of (CaCO3)n (n = 2–7) Clusters by Ab Initio Calculations
    Víctor M. Rosas-García
    Isabel del Carmen Sáenz-Tavera
    David E. Cantú-Morales
    Journal of Cluster Science, 2012, 23 : 203 - 219
  • [44] The structural and electronic properties of NbSin-/0 (n=3-12) clusters: anion photoelectron spectroscopy and ab initio calculations
    Lu, Sheng-Jie
    Cao, Guo-Jin
    Xu, Xi-Ling
    Xu, Hong-Guang
    Zheng, Wei-Jun
    NANOSCALE, 2016, 8 (47) : 19769 - 19778
  • [45] Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Au n (n=1-9) clusters: comparison with pure gold clusters
    Zhao, Ya-Ru
    Kuang, Xiao-Yu
    Zheng, Bao-Bing
    Wang, Su-Juan
    Li, Yan-Fang
    JOURNAL OF MOLECULAR MODELING, 2012, 18 (01) : 275 - 283
  • [46] Structures, electronic properties and growth strategies of the Fe(ZrO2)n (n ≤ 6) clusters: Ab initio calculations
    Li, Zhi
    Zhao, Zhen
    Li, Shengli
    Wang, Qi
    SOLID STATE COMMUNICATIONS, 2015, 221 : 5 - 8
  • [47] Ab initio study of the fluoride-ammonia clusters:: F--(NH3)n, n=1-3
    Wild, DA
    Lenzer, T
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2004, 6 (22) : 5122 - 5132
  • [48] Geometries and electronic properties of Tan, TanO and TaOn (n=1-3) clusters
    Wu, Z. J.
    Kawazoe, Y.
    Meng, J.
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2006, 764 (1-3): : 123 - 132
  • [49] Ab initio calculations of the structural, elastic, electronic and optical properties of Cu3N as well as Cu3NLa and Cu3NCe compounds
    Wu, Zhenli
    Chen, Huangyu
    Gao, Ning
    Zhang, Enhui
    Yang, Jianping
    Yang, Tao
    Li, Xing'ao
    Huang, Wei
    COMPUTATIONAL MATERIALS SCIENCE, 2014, 95 : 221 - 227
  • [50] Ab initio calculations of the structural, elastic, electronic and optical properties of Cu3N as well as Cu3NLa and Cu3NCe compounds
    Wu, Zhenli
    Chen, Huangyu
    Gao, Ning
    Zhang, Enhui
    Yang, Jianping
    Yang, Tao
    Li, Xing'Ao
    Huang, Wei
    Computational Materials Science, 2014, 95 : 221 - 227
12345