摘要
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）附氢表面上存在核结构时的外延生长过程，结果表明，乙炔是金刚石（111）表面外延生长的有效生长基之一。
The AM1 semi-empirical quantum mechanical method has been used to calculate the mechanisms for growth of diamond (111) hydrogenated surface by using acetylene molecule as growth species. The enthalpy of formation (ΔfH) of each step in the growth reaction pathway are obtained. The results show that acetylene can greatly contribute to the growth of diamond and that acetylene is an effective diamond growth species.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1997年第10期904-907,共4页
Acta Physico-Chimica Sinica
基金
吉林大学理论化学计算国家重点实验室资助
国家教委博士点专项基金
