| 金刚石(111)氢化表面脱氢势垒的量子化学研究 |
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| 引用本文： | 荣垂庆,李延欣.金刚石(111)氢化表面脱氢势垒的量子化学研究[J].高等学校化学学报,1995,16(4):613-617. |
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| 作者姓名： | 荣垂庆 李延欣 |
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| 作者单位： | 吉林大学原子与分子物理研究所, 长春, 130023 |
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| 基金项目： | 国家攀登计划LSEC,国家自然科学基金 |
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| 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。
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| 关 键 词： | 金刚石薄膜 脱氢势垒 半经验分子轨道方法 |
| 收稿时间： | 1994-04-12 |
Quantum Chemistry Study on the Potential Barrier for HydrogenAbstraction from Hydrogenated Diamond (111) Surface |
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| RONG Chui-Qing,LI Yan-Xin.Quantum Chemistry Study on the Potential Barrier for HydrogenAbstraction from Hydrogenated Diamond (111) Surface[J].Chemical Research In Chinese Universities,1995,16(4):613-617. |
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| Authors: | RONG Chui-Qing LI Yan-Xin |
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| Institution: | Institute of Atomic and Molecular Physics, Jilin University, Changchun, 130023 |
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| 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). |
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| Keywords: | Diamond film Potential barrier for hydrogen abstraction MNDO(UHF) |
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