金刚石(111)面原子簇模型的选取对表面与甲基相互作用势计算结果的影响

刘波 钱兴中 戴振文 潘守甫

刘波, 钱兴中, 戴振文, 潘守甫. 金刚石(111)面原子簇模型的选取对表面与甲基相互作用势计算结果的影响[J]. 高压物理学报, 1995, 9(1): 49-52 . doi: 10.11858/gywlxb.1995.01.008
引用本文: 刘波, 钱兴中, 戴振文, 潘守甫. 金刚石(111)面原子簇模型的选取对表面与甲基相互作用势计算结果的影响[J]. 高压物理学报, 1995, 9(1): 49-52 . doi: 10.11858/gywlxb.1995.01.008
LIU Bo, QIAN Xing-Zhong, DAI Zhen-Wen, PAN Shou-Fu. Effects of the Cluster Model for Diamond (111) Plane on the Interactive Potential between Methyl and the Surface[J]. Chinese Journal of High Pressure Physics, 1995, 9(1): 49-52 . doi: 10.11858/gywlxb.1995.01.008
Citation: LIU Bo, QIAN Xing-Zhong, DAI Zhen-Wen, PAN Shou-Fu. Effects of the Cluster Model for Diamond (111) Plane on the Interactive Potential between Methyl and the Surface[J]. Chinese Journal of High Pressure Physics, 1995, 9(1): 49-52 . doi: 10.11858/gywlxb.1995.01.008

金刚石(111)面原子簇模型的选取对表面与甲基相互作用势计算结果的影响

doi: 10.11858/gywlxb.1995.01.008
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    通讯作者:

    刘波

Effects of the Cluster Model for Diamond (111) Plane on the Interactive Potential between Methyl and the Surface

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    Corresponding author: LIU Bo
  • 摘要: 从理论和计算上分析了金刚石(111)面分子簇模型的选取对甲基与表面相互作用势曲线的影响,得到了选取具有表面结构的原子层数少的小模型具有相当的合理性。计算的结果与选取较多原子层数的大模型相比,反应能量误差仅为20 kJ/mol左右数量级。还提出了进一步选取更合理模型应遵循的原则。

     

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出版历程
  • 收稿日期:  1994-01-04
  • 修回日期:  1994-03-22
  • 发布日期:  1995-03-05

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