高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (1): 85.

• 论文 • 上一篇    下一篇

金刚石(111)清洁/附氢表面与甲基的相互作用

刘波, 李延欣, 钱兴中, 潘守甫   

  1. 吉林大学原子与分子物理研究所, 长春, 130023
  • 收稿日期:1993-01-18 修回日期:1993-09-05 出版日期:1994-01-24 发布日期:1994-01-24
  • 通讯作者: 刘波,男,31岁,博士研究生.
  • 作者简介:刘波,男,31岁,博士研究生.

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

LIU Bo, LI Yan-Xin, QIAN Xing-Zhong, PAN Shou-Fu   

  1. Institute of Atomic and Molecular Physics, Jilin University, Changchun, 130023
  • Received:1993-01-18 Revised:1993-09-05 Online:1994-01-24 Published:1994-01-24

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。

关键词: 甲基, 金刚石(111)面, 相互作用

Abstract: 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.

Key words: Methyl, Diamond(111) surface, Interaction

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