基于第一性原理方法研究基团在CVD金刚石薄膜(001)表面上的生长  

Growth of Radicals on CVD Diamond(001) Surface:First Principle Studies

作　　者：刘学杰[1,2] 魏怀 任元[1] 陆峰[1] 张素慧[1] 银永杰 

机构地区：[1]内蒙古科技大学机械工程学院,内蒙古包头014010 [2]北京工业大学耿丹学院,北京101301

出　　处：《材料工程》2014年第4期46-52,共7页Journal of Materials Engineering

基　　金：国家自然科学基金资助项目(50845065);内蒙古自然科学基金资助项目(2010Zd21);内蒙古科技大学创新基金资助项目(2012NCL050)

摘　　要：采用基于密度泛函理论的第一性原理方法研究CVD金刚石薄膜(001)表面的生长机理。计算清洁金刚石表面和氢(H)终止金刚石表面的构型。考察H原子和活性基团(C,CH,CH2和CH3)在清洁重构金刚石表面及在单层H终止金刚石表面上的吸附演变。结果表明:清洁金刚石表面发生了对称二聚体重构,H原子终止金刚石表面稳定了金刚石结构;基团在金刚石(001)表面吸附演变过程中,H原子起到激活石墨和萃取表面H原子产生活性位的作用;CH2基团比CH3基团能够更好地提高CVD金刚石薄膜的生长率,是薄膜生长过程中最有效基团;CH基团阻碍了薄膜的生长。The growth mechanism about CVD diamond films on （001） surface was studied with firstprinciple method which was based on density functional theory （DFT）.The configurations of clean diamond surface and H-terminated diamond surface were calculated.The adsorption evolutions of H atoms and radicals （C,CH,CH2 and CH3） on the surface of diamond reconstruction and the surface of monolayer H-terminated diamond were analyzed.The results indicate that a clean diamond surface undergoes a symmetrical dimer reconstruction transformation and a monolayer H adsorbed on the surface can lead to stable of the diamond structure.In addition,H atoms can activate graphite and extract H to make a radical site when radicals are adsorbed on the diamond （001） surface.CH2 groups can better improve the growth rate of CVD diamond film than CH3 groups.CH2 group is the most efficient group in the process of CVD diamond film growth.CH group hinders the growth of CVD diamond film.

关 键 词：第一性原理 CVD金刚石薄膜 基团 生长机理 吸附演变 

分 类 号：TQ127.11[化学工程—无机化工]