| First-principle study of geometries, electronic structures and vibrational spectra of neutral and anionic onion-like [As@Ni12@As20］ |
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| 引用本文： | 刘海涛,李家明.First-principle study of geometries, electronic structures and vibrational spectra of neutral and anionic onion-like [As@Ni12@As20］[J].中国物理 B,2005,14(10):1974-1983. |
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| 作者姓名： | 刘海涛 李家明 |
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| 作者单位： | The Key Laboratory of Atomic and Molecular Nanosciences of the Ministry
of Education, Department of Physics, Tsinghua University, Beijing 100084, China;The Key Laboratory of Atomic and Molecular Nanosciences of the Ministry
of Education, Department of Physics, Tsinghua University, Beijing 100084, China;Department of Physics, Shanghai Jiao Tong University, Shanghai 200030, China;Institute of Physics, Chinese Academy of Science, Beijing 100080, China |
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| 基金项目： | Project supported by the Ministry of Science and Technology (Grant No 2001CB610508), the Ministry of Education of China,and the National Natural Science Foundation of China (Grant No 10314010). |
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| 摘 要： | We present results of first-principle study for both neutral and anionic onion-like As@Ni12@As20］. The ground-states of singly-charged and doubly-charged anions deviate from ideal Ih symmetrical geometry because of Jahn--Teller effect, whereas the triply-charged singlet and neutral quartet have similar stable geometries of Ih symmetry. The infrared and Raman spectra may provide a way to determine various charge states of this molecule with the same symmetry. Based on our systematical calculations, we suggest additional experimental measurements in order to determine the appropriate functional with great confidence, which should be important in the research for future quantum dot devices.
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| 关 键 词： | 第一法则 电子结构 振动光谱 阴离子 密度函数 |
| 收稿时间： | 2005-04-27 |
| 修稿时间： | 2005-04-272005-05-24 |
First-principle study of geometries, electronic structures and vibrational spectra of neutral and anionic onion-like [As@Ni12@As20] |
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| Liu Hai-Tao and Li Jia-Ming.First-principle study of geometries, electronic structures and vibrational spectra of neutral and anionic onion-like [As@Ni12@As20][J].Chinese Physics B,2005,14(10):1974-1983. |
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| Authors: | Liu Hai-Tao and Li Jia-Ming |
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| Institution: | The Key Laboratory of Atomic and Molecular Nanosciences of the Ministry
of Education, Department of Physics, Tsinghua University, Beijing 100084, China; The Key Laboratory of Atomic and Molecular Nanosciences of the Ministry
of Education, Department of Physics, Tsinghua University, Beijing 100084, China;Department of Physics, Shanghai Jiao Tong University, Shanghai 200030, China;Institute of Physics, Chinese Academy of Science, Beijing 100080, China |
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| Abstract: | We present results of first-principle study for both neutral and anionic onion-like As@Ni12@As20]. The groundstates of singly-charged and doubly-charged anions deviate from ideal Ih symmetrical geometry because of Jahn-Teller effect, whereas the triply-charged singlet and neutral quartet have similar stable geometries of Ih symmetry. The infrared and Raman spectra may provide a way to determine various charge states of this molecule with the same symmetry. Based on our systematical calculations, we suggest additional experimental measurements in order to determine the appropriate functional with great confidence, which should be important in the research for future quantum dot devices. |
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| Keywords: | clusters density functional theory first-principle calculation |
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