| 金刚石中分子氢的赋存状态研究 |
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| 引用本文： | 杨志军,彭明生. 金刚石中分子氢的赋存状态研究[J]. 矿物岩石, 2003, 23(3): 9-12 |
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| 作者姓名： | 杨志军 彭明生 |
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| 作者单位： | 中山大学地球科学系,广东,广州,510275 |
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| 基金项目： | 广东省自然科学基金资助项目(编号:980269) |
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| 摘 要： | 金刚石中分子氢的定向红外光谱研究表明在垂直于(100),(110)和(111)三个方向上所测得分子氢的浓度是不相同的,且不同样品中的变化趋势也不同,即分子氢在金刚石中的定向性不明显;MNDO法计算结果显示分子氢在金刚石中的稳定程度大小关系依次为沿〈111〉定向的键心与反键心组合(a.b+b.c)〉六角体空隙(H)〉四面体空隙(T1)〉菱形中心(C1＝C2)〉四面体空隙(T2).
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| 关 键 词： | 金刚石 分子氢 赋存状态 MND0 定向红外光谱 |
| 文章编号： | 1001-6872(2003)03-0009-04 |
A STUDY ON THE EXISTING STATES OF MOLECULAR HYDROGEN IN DIAMOND |
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| YANG Zhi-jun,PENG Ming-sheng. A STUDY ON THE EXISTING STATES OF MOLECULAR HYDROGEN IN DIAMOND[J]. Journal of Mineralogy and Petrology, 2003, 23(3): 9-12 |
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| Authors: | YANG Zhi-jun PENG Ming-sheng |
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| Affiliation: | YANG Zhi-jun,PENG Ming-sheng Department of Geosciences,Zhongshan University,Guangzhou510275,China |
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| Abstract: | The results of oriental analysis of diamond by FTIR spectrometry show that there are different concentrations of molecular hydrogen in the directions vertical to (100), (110) and (111). Furthermore, the concentration tendency is varying in the sane directions of different samples. So molecular hydrogen is unusually oriented in the interstitial sites of diamond. MNDO study on molecular hydrogen reveals that the bond-centered and anti-bond-centered molecular hydrogen is the most stableone.The other sequence of stabilization is hexagonal interstitial site (H)>tetrahedral interstitial site(T_1)>rhombic interstitial site(C)>tetrahedral interstitial site(T_2). |
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| Keywords: | diamond molecular hydrogen existing states MNDO |
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