金刚石（111）清洁／附氢表面与甲基的相互作用  

The Interaction Between Clean/Hydrogenated Diamond(111) Surfaces and Methyl Radical

作　　者：刘波[1] 李延欣[1] 钱兴中[1] 潘守甫[1] 

机构地区：[1]吉林大学原子与分子物理研究所

出　　处：《高等学校化学学报》1994年第1期85-88,共4页Chemical Journal of Chinese Universities

摘　　要：利用Ａｍｌ分子轨道法计算了金刚石（１１１）清洁／附氢表面与甲基相互作用的特殊势能曲线，深入研究了清洁、附氢表面与甲基相互作用下基底弛豫重建、四甲基构型及成键能的差别，进而得到附氢表面较清洁表面更适合于甲基吸附，是更好的金刚石薄膜生长址的结论。在距基底表面０．５ｎｍ内，甲基与清洁、附氢表面皆有强烈的相互作用。Interactive potential energy curves between methyl radical and the clean/hydrogenated diamond(111)surfaces are first calculated by Aml molecular orbital method.The effects of relaxation and reconstruction of the surface atoms and adsorbed hydrogen atoms on the potential energy curves have been found.It is concluded that the hydrogenated diamond(111) surface is more suitable for methyl radical to adsorbed and is therefore a better growth site for diamond than the clean surface,There is a strong interaction between methyl radical and the clean/hydrogenated diamond(111) surfaces within 5 nm above the surface.We suppose that the dynamic processes in the region is important for us to research.

关 键 词：甲基 金刚石 相互作用 附氢表面 

分 类 号：O613.71[理学—无机化学]