面心立方C60表面过程的计算机模拟

doi:10.3866/PKU.WHXB19950519

Acta Phys. -Chim. Sin. ›› 1995, Vol. 11 ›› Issue (05): 470-472.doi: 10.3866/PKU.WHXB19950519

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Computer Simulation of the Surface Processes of fcc C₆₀

Li Si-Dian,Wang Shuang-He

Yuncheng Advanced Training College,Shanxi Yuncheng 044000

Received:1994-04-29 Revised:1994-06-29 Published:1995-05-15
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Abstract

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

Li Si-Dian,Wang Shuang-He. Computer Simulation of the Surface Processes of fcc C₆₀[J]. Acta Phys. -Chim. Sin. 1995, 11(05), 470-472. doi: 10.3866/PKU.WHXB19950519

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Computer Simulation of the Surface Processes of fcc C₆₀

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Computer Simulation of the Surface Processes of fcc C60

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Computer Simulation of the Surface Processes of fcc C₆₀