| Mo原子嵌入对C36结构和性能的影响 |
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| 引用本文： | 王丽平,韩培德,贾虎生,许并社.Mo原子嵌入对C36结构和性能的影响[J].材料研究学报,2006,20(4):431-434. |
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| 作者姓名： | 王丽平 韩培德 贾虎生 许并社 |
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| 作者单位： | 太原理工大学材料科学与工程学院,太原,030024;太原理工大学材料科学与工程学院,太原,030024;太原理工大学材料科学与工程学院,太原,030024;太原理工大学材料科学与工程学院,太原,030024 |
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| 基金项目： | 国家自然科学基金;国家自然科学基金;国家重点基础研究发展计划(973计划) |
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| 摘 要： | 用密度泛函方法采用GGA／PW91基组对具有D6h对称性的C36及其衍生物Mo@C36进行结构优化和性能计算，研究Mo@C36稳定构型、存在的可能性及稳定性，以及Mo掺杂对C36结构及性能的影响．结果表明，Mo位于C36主轴上偏离中心约0．1nm时，Mo@C36能量最低，结构最稳定；Mo掺杂引起笼的局部畸变，但Mo@C36仍保持完整笼型结构，其稳定性比C36有所提高．Mo原子嵌入C36使其禁带宽度增大，导电性及化学反应活性降低；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Mo所处的位置及Mo与C36笼之间的电子迁移有关．
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| 关 键 词： | 材料科学基础学科 C36 Mo@C36 密度泛涵 电子结构 |
| 文章编号： | 1005-3093(2006)04-0431-04 |
| 收稿时间： | 07 18 2005 12:00AM |
| 修稿时间： | 05 6 2006 12:00AM |
Influence of Mo atom dope on structure and properties of C36 |
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| WANG Liping,HAN Peide,JIA Husheng,XU Bingshe.Influence of Mo atom dope on structure and properties of C36[J].Chinese Journal of Materials Research,2006,20(4):431-434. |
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| Authors: | WANG Liping HAN Peide JIA Husheng XU Bingshe |
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| Affiliation: | College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024 |
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| Abstract: | Geometries of C36 (D6h symmetry) and Mo@C36 were optimized at GGA/PW91 level using DFT approach. Structure, stability and existence of Mo@C36 were discussed; influence of the dope on structure and properties were studied. Results indicate that the energy of Mo@C36 is lowest and Mo@C36 is most stable when Mo is located on Z-axis, off the center about 0.1 nm. Though the dope causes local deformation , Mo@C36 keeps complete cage structure. Mo@C36 are more stable than C35 and it has possibility of existence. Band gap is widened and conductivity and chemical reactivity is reduced. Both C36 and Mo@C36 can be semi-conductor material. The change of structure and properties of C36 are related to location of Mo and electron transfer between dopant and cage, respectively. |
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| Keywords: | C36 Mo@C36 |
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