| Assignment of Photoelectron Spectra of MC2 （M= V, Cr, Fe, and Co） |
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| 引用本文： | 袁勇波,邓开明,刘玉真,唐春梅.Assignment of Photoelectron Spectra of MC2 （M= V, Cr, Fe, and Co）[J].中国物理快报,2006,23(7):1761-1764. |
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| 作者姓名： | 袁勇波 邓开明 刘玉真 唐春梅 |
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| 作者单位： | Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094 |
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| 基金项目： | Supported by the National Natural Science Foundation of China under Grant No 10174039, the Natural Science Foundation of Jiangsu Province under Grant No BK2002099, and the Science Foundation of Nanjing University of Science and Technology under Grant No AB96129. |
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| 摘 要： | Hybrid density functional theory （DFT） calculations are performed to study MC2 （M= V, Cr, Fe and Co） clusters in the neutral and anionic charge states. We find that the equilibrium geometries of MC2 and their anions are all cyclic structures with C2v symmetry, which agrees well with the previous theoretical studies. The Mulliken charge and spin populations of MC2 clusters and their anions are also calculated, and it is found that the electron charge transformations from anions to neutral molecules mainly take place on the M atoms. Time-dependent DFT is used to calculate the excited states, and a theoretical assignment for the features in the experimental photoelectron spectrum is given, which are in good agreement with the available experimental data.
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| 关 键 词： | 光电子光谱 混合密度泛函理论 阴离子 循环结构 |
| 收稿时间： | 2006-03-15 |
| 修稿时间： | 2006-03-15 |
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