Effects of the Cluster Model for Diamond (111) Plane on the Interactive Potential between Methyl and the Surface
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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。Abstract: The effects of the cluster model for diamond (111) plane on the interactive potential between methyl and the surface were investigated theoretically and computationally. We concluded that a small cluster model with fewer layers is nearly as reasonable as a larger one with more layers, the error in reactive energy is about 20 kJ/mol. A rule to find out more reasonable cluster model was also given.
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Key words:
- diamond (111) plane /
- methyl /
- interactive potential /
- cluster medel
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