金刚石(111)面上乙炔合成金刚石薄膜的成核机理

Kernel forming Mechanisms for Growth of Diamond(111) Surface from Acetylene

运用量子力学半经验分子轨道ＡＭ１方法计算乙炔作为生长基在金刚石（１１１）附氢表面上的吸附和成核过程，提出了两种可能的由乙炔合成金刚石薄膜的成核机理。

The AM1 semi empirical quantum mechanical method has been used to calculate the mechanisms for adsorbing and kernel forming on diamond(111) hydrogenated surface by using acetylene as growth species. The heats of formation(Δ H f ) of each step in kernel forming reaction pathway are obtained. The results show that acetylene can greatly contribute to the kernel forming of diamond and that acetylene is the primary one of diamond growth species.