物理化学学报 >> 1995, Vol. 11 >> Issue (05): 470-472.doi: 10.3866/PKU.WHXB19950519

研究简报 上一篇    下一篇

面心立方C60表面过程的计算机模拟

李思殿,王双河   

  1. 山西运城高等专科学校|山西运城 044000
  • 收稿日期:1994-04-29 修回日期:1994-06-29 发布日期:1995-05-15
  • 通讯作者: 李思殿

Computer Simulation of the Surface Processes of fcc C60

Li Si-Dian,Wang Shuang-He   

  1. Yuncheng Advanced Training College,Shanxi Yuncheng 044000
  • Received:1994-04-29 Revised:1994-06-29 Published:1995-05-15
  • Contact: Li Si-Dian

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关键词: Lenard-Jones 6-12势能函数, 蒙特卡罗模拟, fcc C60;迁移, 熔化

Abstract:

Lenard-Jones 6-12 potential has been used to simulate the surface processes of face-centered cubic C60. A concerted exchange mechanism was found most favorable for the migration of a C60 molecule absorbed on fcc (100) surface. A Monte Carlo simulation has shown that slabs in fcc (100) and (100) surface melt in layers in the temperature range of 700K-1000K.

Key words: Lenard-Jones 6-12 potential, Monte-Carlo simulation, fcc C60, Migration, Melting