以气相氢原子活化金刚石附氢(111)面的分子轨道方法研究  

MO METHODS STUDY OF H ABSTRACTION FROM HYDROGENETED DIAMOND(111) SURFACE BY GAS HYDROGEN ATOM

作　　者：荣垂庆[1] 李延欣[2] 丁培柱[2] 

机构地区：[1]空军长春飞行学院物理教研室 [2]吉林大学原子与分子物理研究所,长春130023

出　　处：《计算物理》1996年第2期227-231,共5页Chinese Journal of Computational Physics

基　　金：本文得到国家基础性研究重大关键项目(攀登计划)和国家自然科学基金资助

摘　　要：在低压化学气相沉积条件下,金刚石附氢表面脱氢势垒的大小是金刚石薄膜生长动力学的重要理论参数,前人用不同方法对该势垒值的计算给出了很不一致的理论结果。本文应用多种分子轨道方法对金刚石附氢(111)面的脱氢势垒进行了系统研究,比较了各方法计算的过渡态结构,给出了经修正的理论预言值,并论证了不同分子轨道方法计算结果的优劣,评价了前人不相一致的理论结果。The value of potential barrier of H abstraction from hydrogeneted diamond(111)surface is critical to understand nucleation and growth dynamics of diamond film under the condition of Chemical Vapor Deposition.The previous theoretical works on the value are far from accord based upon different MO methods.On use of a series of cluster models and some kinds of MO methods the potential barrier is systematically studied here.After determinating the MNDO approach reliability for this problem,the cor- rected theoretical value is given as well.

关 键 词：金刚石 薄膜 脱氢反应 分子轨道方法 

分 类 号：TN304.18[电子电信—物理电子学] O484.1[理学—固体物理]