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材料工程  2014, Vol. 0 Issue (4): 46-52    DOI: 10.3969/j.issn.1001-4381.2014.04.008
  材料与工艺 本期目录 | 过刊浏览 | 高级检索 |
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
刘学杰1,2, 魏怀1, 任元1, 陆峰1, 张素慧1, 银永杰1
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
Growth of Radicals on CVD Diamond (001) Surface:First Principle Studies
LIU Xue-jie1,2, WEI Huai1, REN Yuan1, LU Feng1, ZHANG Su-hui1, YIN Yong-jie1
1. School of Mechanical Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, Inner Mongolia, China;
2. Gengdan Institute, Beijing University of Technology, Beijing 101301, China
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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。
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刘学杰
魏怀
任元
陆峰
张素慧
银永杰
关键词 第一性原理CVD金刚石薄膜基团生长机理吸附演变    
Abstract:The growth mechanism about CVD diamond films on (001) surface was studied with first-principle 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.
Key wordsfirst-principle    CVD diamond film    radical    growth mechanism    adsorption evolution
收稿日期: 2013-10-11     
1:  TQ127.1+1  
基金资助: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)
作者简介: 刘学杰(1953- ),男,教授,主要从事数字化制造工艺过程仿真研究,联系地址:内蒙古包头市阿尔丁大街7号内蒙古科技大学机械工程学院(014010),E-mail:xuejieliu2000@yahoo.com
引用本文:   
刘学杰, 魏怀, 任元, 陆峰, 张素慧, 银永杰. 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[J]. 材料工程, 2014, 0(4): 46-52.
LIU Xue-jie, WEI Huai, REN Yuan, LU Feng, ZHANG Su-hui, YIN Yong-jie. Growth of Radicals on CVD Diamond (001) Surface:First Principle Studies. Journal of Materials Engineering, 2014, 0(4): 46-52.
链接本文:  
http://jme.biam.ac.cn/jme/CN/10.3969/j.issn.1001-4381.2014.04.008      或      http://jme.biam.ac.cn/jme/CN/Y2014/V0/I4/46
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