金刚石（111）附H表面分子簇模型的边缘效应对势能计算的影响

THE BORDERLINE EFFECTS OF CLUSTER MODEL OF HYDROGENATED DIAMOND(111) SURFACE ON THE INTERACTIVE POTENTIAL

通过计算甲基吸附于金刚石（１１１）附Ｈ表面及金刚石（１１１）附Ｈ表面脱Ｈ过程的势能及其它物理参量的变化，讨论了边缘效应对势能计算的影响，给出了这一影响的数量级及进一步修正边缘效应的方法。

The borderfline effects of cluster model on the interactive potential was discussed by thestudy of the changes of the physical parameters and the interactive potential in the processes ofCH3 adsorbing on hydrogenated diamond(111) surface and abstracting H atom from it. The order of magnitude and an approving method of the effect were given in this article.