触媒CVD法による単層カーボンナノチューブ生成初期過程の分子動力学  [in Japanese] Molecular Dynamics of Nucleation Process of Single-Walled Carbon Nanotubes in Catalytic CVD Method  [in Japanese]

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Author(s)

Abstract

Nucleation process of single-walled carbon nanotubes (SWNTs) in the catalytic chemical vapor deposition method is studied using molecular dynamics simulations. A nanotube cap structure is generated when pieces of the hexagonal network structure extending from inside the cluster merged above the metal surface. Furthermore, interaction between catalytic metals and carbon atoms on formation process of SWNTs are studied using the home-made many-body potentials based on density functional theory calculations of small metal-carbon binary clusters. The Co cluster has a partially crystal structure where metal atoms are regularly allocated and embedded in the hexagonal carbon network. On the other hand, carbon atoms cover the entire surface of the Fe cluster. This implies stronger interaction between the graphitic lattice and Co atoms than Fe atoms. The difference of graphitization ability may reflect the ability as a catalyst on the formation process of an SWNT.

Journal

  • Transactions of the Japan Society of Mechanical Engineers B

    Transactions of the Japan Society of Mechanical Engineers B 72(722), 2505-2512, 2006-10-25

    The Japan Society of Mechanical Engineers

References:  23

Cited by:  1

Codes

  • NII Article ID (NAID)
    110004837213
  • NII NACSIS-CAT ID (NCID)
    AN00187441
  • Text Lang
    JPN
  • Article Type
    Journal Article
  • ISSN
    03875016
  • NDL Article ID
    8556514
  • NDL Source Classification
    ZN11(科学技術--機械工学・工業)
  • NDL Call No.
    Z16-109
  • Data Source
    CJP  CJPref  NDL  NII-ELS 
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