| 外电场作用下M_gF_2电子结构特性研究 |
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| 引用本文： | 徐国亮,夏要争,贾光瑞,刘玉芳,智春艳,张现周.外电场作用下M_gF_2电子结构特性研究[J].河南师范大学学报(自然科学版),2009,37(3). |
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| 作者姓名： | 徐国亮 夏要争 贾光瑞 刘玉芳 智春艳 张现周 |
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| 作者单位： | 河南师范大学,物理与信息工程学院,河南,新乡,453007 |
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| 基金项目： | 国家自然科学基金，河南省自然科学基金，河南省教育厅基础研究项目? 2008A140006? |
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| 摘 要： | 利用密度泛函B3P86方法在cc-pVTZ基组水平上研究了不同外电场对MgF2分子基态键长、键角、偶极矩、电荷分布、能级分布的影响.结果表明随外电场强度增大,最高占据轨道与最低空轨道能隙变小,占据轨道的电子易于激发至空轨道,因而为研究MgF2材料的电致发光机制提供了一定的理论基础.
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| 关 键 词： | MgF2 B3P86 电场 能级 |
Structural Properties of M_gF_2 Molecule under the External Electric Field |
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| XU Guo-liang,XIA Yao-zheng,JIA Guang-rui,LIU Yu-fang,ZHI Chun-yan,ZHANG Xian-zhou.Structural Properties of M_gF_2 Molecule under the External Electric Field[J].Journal of Henan Normal University(Natural Science),2009,37(3). |
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| Authors: | XU Guo-liang XIA Yao-zheng JIA Guang-rui LIU Yu-fang ZHI Chun-yan ZHANG Xian-zhou |
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| Affiliation: | College of Physics & Information Engineering;Henan Normal University;Xinxiang 453007;China |
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| Abstract: | The bond length,bond angle,dipole moment,charge distribution and energy level of MgF2 under different external electric field have been studied using density function theory B3P86 method with the basis set cc-pVTZ.It is shown that the HOMO-LUMO gaps become smaller and the electrons of the occupied orbital are apt to the virtual orbital as the external electric field intensity become strong.Therefore it provides a certain theoretical foundation for the study on the electroluminescent mechanism of MgF2 materi... |
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| Keywords: | MgF2 B3P86 |
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