高等学校化学学报

高等学校化学学报 ›› 1995, Vol. 16 ›› Issue (4): 613.

• 论文 • 上一篇    下一篇

金刚石(111)氢化表面脱氢势垒的量子化学研究

荣垂庆, 李延欣   

  1. 吉林大学原子与分子物理研究所, 长春, 130023
  • 收稿日期:1994-04-12 修回日期:1994-06-27 出版日期:1995-04-24 发布日期:1995-04-24
  • 通讯作者: 李延欣
  • 作者简介:荣垂庆,男,31岁,现在空军长春飞行学院物理教研室.
  • 基金资助:

    国家攀登计划LSEC;国家自然科学基金

Quantum Chemistry Study on the Potential Barrier for HydrogenAbstraction from Hydrogenated Diamond (111) Surface

RONG Chui-Qing, LI Yan-Xin   

  1. Institute of Atomic and Molecular Physics, Jilin University, Changchun, 130023
  • Received:1994-04-12 Revised:1994-06-27 Online:1995-04-24 Published:1995-04-24

PDF (PC)

被引次数

4

摘要： 采用MNDO(UHF)方法,计算金刚石(111)面的脱氢势垒。在与气相有机分子脱氢活化能实验值系统比较的基础上,在一组尺度不同的金刚石表面团簇模型上进行了计算,结果收敛于42±4kJ/mol.并与MNDO(RHF)和AM1(UHF、RHF)方法给出的相应结果进行了比较。

关键词: 金刚石薄膜, 脱氢势垒, 半经验分子轨道方法

Abstract: The hydrogen abstraction from the diamond surface involves three electrons,erefore,the potential barrier for Habstraction from the(111) surface of diamond has been culated by MNDO(UHF) method. On the basis of systematical comparison with the experimental active energies of gas-phase organic molecules, the calculated results for a group of clusters with increasing sizes converge to 41. 8±4. 2 kJ/mol. The reslts are also compared with the related results obtained by MNDO(RHF) and AM1(UHFand RHF).

Key words: Diamond film, Potential barrier for hydrogen abstraction, MNDO(UHF)

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