金属内包フラーレン生成の分子動力学シミュレーション  [in Japanese] Molecular Dynamics Simulations of Formation of Metal -Containing Fullerene  [in Japanese]

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Author(s)

Abstract

The growth process of metal-containing fullerene was studied by using the molecular dynamics method. Based on DFT (density functional theory) calculations of various forms of small clusters MC_n (M=La, Ni), multi-body potential functions between carbon and metal atoms were constructed with the Morse-type term and the Coulomb term as functions of coordinate number of a metal atom. The clustering process starting from 500 isolated carbon atoms and 5 metal atoms in a 342Å cubic cell was simulated under the controlled temperature condition at T_c=3000 K, and the growth history of metal-attached clusters was studied in detail. Fan-type structure was reproduced around the metal atom for MC_ (n<5), and mono-cyclic ring or bi-cyclic ring was observed for both La and Ni system. An open cap structure was formed around a lanthanum atom for LaC_n (20<n<50) due to the strong Coulomb interaction, while tangled-poly-cyclic structures and random cage were dominant for NiC_n (20<n<50). The lanthanum atom was completely enclosed in the carbon cage at the final stage, though the nickel atom attached on one face of the caged structure.

Journal

  • Transactions of the Japan Society of Mechanical Engineers. Series B.

    Transactions of the Japan Society of Mechanical Engineers. Series B. 00065(00630), 431-436, 1999-02-25

    The Japan Society of Mechanical Engineers

References:  23

Cited by:  4

Codes

  • NII Article ID (NAID)
    110002395234
  • NII NACSIS-CAT ID (NCID)
    AN00187441
  • Text Lang
    JPN
  • Article Type
    Journal Article
  • ISSN
    03875016
  • NDL Article ID
    4669787
  • 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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