| Nb@C_(36)结构和性能的密度泛函研究 |
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| 引用本文： | 王丽平. Nb@C_(36)结构和性能的密度泛函研究[J]. 分子科学学报, 2009, 25(2) |
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| 作者姓名： | 王丽平 |
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| 作者单位： | 太原理工大学理学院物理系,山西太原,030024 |
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| 摘 要： | 用密度泛函方法,采用GGA/PW91方法对具有D6h对称性的C36及其衍生物Nb@C36进行结构优化和性能计算,探讨Nb@C36稳定构型;存在的可能性及稳定性;以及Nb掺杂对C36结构及性能的影响.结果表明,Nb位于C36主轴上偏离中心0.1 nm时,Nb@C36能量最低,结构最稳定;Nb掺杂引起笼的局部畸变,但Nb@C36仍保持完整笼型结构.Nb@C36稳定性较C36有所提高,具有存在的可能性.Nb原子嵌入C36使其禁带宽度略有减小,导电性及化学反应活性有所提高;费米能级下降,但仍处于禁带之间,二者均属半导体性质的材料.C36结构及性能的变化与Nb所处的位置及Nb与C36笼之间的电子迁移有关.
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| 关 键 词： | 密度泛函 电子结构 |
DFT studies on structure and properties of Nb@C_(36) |
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| WANG Li-ping. DFT studies on structure and properties of Nb@C_(36)[J]. Journal of Molecular Science, 2009, 25(2) |
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| Authors: | WANG Li-ping |
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| Affiliation: | Physics Department;College of Taiyuan University of Technology;Taiyuan 030024;China |
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| Abstract: | Geometries of C36(D6h symmetry) and Nb@C36 were optimized at the GGA/PW91 level using DFT approach.Structure,stability and existence of Nb@C36 were discussed;influence of the dope on structure and properties were studied.Results indicate that the energy of Nb@C36 is the lowest and Nb@C36 is the most stable when Mo is located on z-axis,off the center about 0.1 nm.Though the dope causes local deformation,Nb@C36 keeps complete cage structure.Nb@C36 are more stable than C36 and it has possibility of existence.B... |
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| Keywords: | C36 Nb@C36 |
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