【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２０ｋＪ·ｍｏｌ￣（－１）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。更多还原

【Abstract】 The effects of the cluster medel for diamond(111)plane on the interactive poten-tial between methyl and the surface were investigated theoretically and computationlly.We con-cluded that a small cluster medel with fewer layers is nearly as reasonable as a larger one withmore layers,the error in reactive energy is about 20kJ/mol. A rule to find out more reasonablecluster model was also given.更多还原