探明成核与生长的机理对于沉积高质量金刚石薄膜是十分重要的。本文采用PM3方法 ,计算了化学汽相沉积金刚石薄膜成核与生长阶段反应势垒。研究了对于不同反应气体 (甲烷和乙炔 )脱氢和增加沉积基团势垒的差异。结果说明 ,无论是成核阶段 ,还是生长阶段 ,脱氢势垒都小于加生长基团的势垒。然而 ,增加乙炔基的势垒大于增加甲基的势垒 ,这可能是因为乙炔分子必须打开C ≡C键才能沉积到衬底表面。 Proven nucleation and growth mechanism for the deposition of high-quality diamond film is very important. In this paper, PM3 method was used to calculate the reaction barrier of nucleation and growth of chemical vapor deposited diamond films. The differences between the different reaction gases (methane and acetylene) dehydrogenation and increasing the potential of the deposition group were studied. The results show that, both in the nucleation stage and in the growth stage, the dehydrogenation barriers are smaller than the barriers to the growth groups. However, the increase of ethynyl has a larger potential barrier than the increase of methyl. This may be because acetylene molecules must be turned on by C≡C bond to deposit on the substrate surface.