| 金刚石(111)面原子簇模型的选取对表面与甲基相互作用势计算结果的影响 |
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| 引用本文： | 刘波,钱兴中,戴振文,潘守甫.金刚石(111)面原子簇模型的选取对表面与甲基相互作用势计算结果的影响[J].高压物理学报,1995,9(1). |
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| 作者姓名： | 刘波 钱兴中 戴振文 潘守甫 |
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| 作者单位： | 吉林大学原子与分子物理研究所 |
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| 摘 要： | 从理论和计算上分析了金刚石(111)面分子簇模型的选取对甲基与表面相互作用势曲线的影响，得到了选取具有表面结构的原子层数少的小模型具有相当的合理性。计算的结果与选取较多原子层数的大模型相比，反应能量误差仅为20 kJ/mol左右数量级。还提出了进一步选取更合理模型应遵循的原则。
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| 关 键 词： | 金刚石(111)面 甲基 相互作用势 分子簇模型 |
| 收稿时间： | 1994-01-04; |
EFFECTS OF THE CLUSTER MODEL FOR DIAMOND(111)PLANE ON THE INTERACTIVE POTENTIAL BETWEEN METHYL AND THE SURFACE |
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| Liu Bo,qian Xingzhong,Dai Zhenwen,Pan Shoufu.EFFECTS OF THE CLUSTER MODEL FOR DIAMOND(111)PLANE ON THE INTERACTIVE POTENTIAL BETWEEN METHYL AND THE SURFACE[J].Chinese Journal of High Pressure Physics,1995,9(1). |
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| Authors: | Liu Bo qian Xingzhong Dai Zhenwen Pan Shoufu |
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| Institution: | Institute of Atonic and Molecular Physics, Jilin University, Changchun 130023, China |
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| Abstract: | The effects of the cluster medel for diamond(111)plane on the interactive poten-tial between methyl and the surface were investigated theoretically and computationlly.We con-cluded that a small cluster medel with fewer layers is nearly as reasonable as a larger one withmore layers,the error in reactive energy is about 20kJ/mol. A rule to find out more reasonablecluster model was also given. |
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| Keywords: | diamond(111)plane methyl interactive potential cluster medel |
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