Bonding nature of Si7 bicapped pentagon cluster:: Ab-initio study

被引：5
|
作者：
Eguchi, H [1 ]
Tsumuraya, K
Nagano, T
Kihara, S
机构：
[1] Ishikawajima Harima Heavy Ind Co Ltd, Res Lab, Tokyo 1358732, Japan
[2] Meiji Univ, Dept Mech Sci & Syst Engn, Sch Sci & Engn, Kawasaki, Kanagawa 2148571, Japan
来源：
MATERIALS TRANSACTIONS JIM | 1999年 / 40卷 / 11期
关键词：
silicon cluster; ab-initio molecular dynamics; pseudopotentials; planewaves; the Laplacian analysis;
D O I：
10.2320/matertrans1989.40.1198
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We clarify the bonding nature in the bicapped pentagon Si, cluster in terms of the Laplacian field of the charge density. The field is effective in identifying the bonding nature in the crystalline state. The held analysis clarifies the bonding nature in the cluster; the bonding between the capped atoms has the strongest covalent nature among the three kinds of bonding and the bonding between the edge atoms on the pentagon has the weakest covalent character among them. The second derivative of the charge density gives no information on the bonding nature.
引用
收藏
页码：1198 / 1204
页数：7
相关论文
共 50 条
  • [1] Bonding nature of Si7 bicapped pentagon cluster: Ab-initio study
    Ishikawajima-Harima Heavy Industries, Co Ltd, Tokyo, Japan
    Mater Trans JIM, 11 (1198-1204):
  • [2] Ab-initio study on the covalent nature of hydrogen bonding in cellobiose
    Sumit Mittal
    Saurav Prasad
    Rajdeep Singh Payal
    Satyam Ravi
    Cellulose, 2023, 30 : 689 - 704
  • [3] Ab-initio study on the covalent nature of hydrogen bonding in cellobiose
    Mittal, Sumit
    Prasad, Saurav
    Payal, Rajdeep Singh
    Ravi, Satyam
    CELLULOSE, 2023, 30 (02) : 689 - 704
  • [4] Exohedral bonding nature of Si atom on the Ba@Si28 cluster;: Ab initio study
    Tsumuraya, K
    Nagano, T
    Eguchi, H
    Takenaka, H
    MATERIALS TRANSACTIONS, 2002, 43 (04) : 704 - 707
  • [5] AB-INITIO STUDY OF ETHYLENE ON SI(001)
    Marsili, Marcherita
    Pulci, Olivia
    Del Sole, Rodolfo
    EPIOPTICS-10: PROCEEDINGS OF THE 43RD COURSE OF THE INTERNATIONAL SCHOOL OF SOLID STATE PHYSICS, 2010, 31 : 46 - 54
  • [6] AN AB-INITIO STUDY OF BONDING IN MOLECULAR PHOSPHORUS AND NITROGEN
    HILLIER, IH
    SAUNDERS, VR
    JOURNAL OF THE CHEMICAL SOCIETY D-CHEMICAL COMMUNICATIONS, 1970, (19): : 1233 - &
  • [7] CHEMISORPTION OF ALUMINUM AND CHLORINE ON THE SI(111) SURFACE - AN AB-INITIO STUDY OF THE NATURE OF THE INTERACTION
    BO, C
    MAESTRE, JM
    POBLET, JM
    RICART, JM
    CHEMICAL PHYSICS, 1994, 181 (1-2) : 63 - 71
  • [8] AB-INITIO MOLECULAR ORBITAL STUDY OF BONDING IN FLUOROCARBONIUM IONS
    BAIRD, NC
    DATTA, RK
    CANADIAN JOURNAL OF CHEMISTRY, 1971, 49 (22): : 3708 - &
  • [9] Structural stability and chemical bonding of TiN: ab-initio study
    Chauhan, Mamta
    Gupta, Dinesh Chandra
    Bhat, Idris Hamid
    TRENDS IN CONDENSED MATTER AND MATERIALS SCIENCE, 2014, 1047 : 41 - 44
  • [10] CHARGE-DISTRIBUTION AND BONDING NATURE OF SILICON-COMPOUNDS - AN AB-INITIO THEORETICAL-STUDY
    CHO, SG
    RIM, OK
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1995, 357 (1-2): : 177 - 192
12345