| 氢原子诱导的金刚石(111)面从(2×1)再构转变成(1×1)结构的电子结构研究 |
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| 引用本文： | 潘必才,夏上达.氢原子诱导的金刚石(111)面从(2×1)再构转变成(1×1)结构的电子结构研究[J].物理学报,1993,42(2):320-325. |
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| 作者姓名： | 潘必才 夏上达 |
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| 作者单位： | 中国科学技术大学物理系,合肥230026 |
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| 基金项目： | 中国高技术研究发展计划(863计划)资助的课题 |
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| 摘 要： | 运用从头算的DV-Xα方法研究了氢原子诱导的金刚石(111)面从(2×1)再构到(1×1)结构的电子结构。结果表明,氢原子在结构转变中的作用是首先使(2×1)结构中的Pandey π键畸变,进而破坏(sp2杂化键+Pandey π键)结构,促使sp3杂化键的形成。
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| 收稿时间： | 3/9/1992 12:00:00 AM |
INVESTIGATION OF ELECTRONIC STRUCTURE IN THE HYDROGEN-INDUCED STRUCTURAL TRANSITION FROM DIAMOND C(111)-(2×1) TO (1×1) |
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| PAN BI-CAI and XIA SHANG-DA.INVESTIGATION OF ELECTRONIC STRUCTURE IN THE HYDROGEN-INDUCED STRUCTURAL TRANSITION FROM DIAMOND C(111)-(2×1) TO (1×1)[J].Acta Physica Sinica,1993,42(2):320-325. |
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| Authors: | PAN BI-CAI and XIA SHANG-DA |
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| Abstract: | The electronic structure of diamond C(111) surface during transition from (2×1) recons-truction to (1×1) structure induced by adsorbed hydrogens is studied using ab initio DV-Xα mathod in this paper. The result shows that the role of adsorbed hydrogen in the structural transition is firstly distorting the Pandey π-bond in the (2×1) reconstruction, then breaking the (SP2-hybrid + Pandey π-bond) structure and forming the sp3-hybrid bonds. |
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