First-principle study of geometries, electronic structures and vibrational spectra of neutral and anionic onion-like [As@Ni(12)AS(20)]
文献类型：期刊论文
| 作者 | Liu, HT ; Li, JM |
| 刊名 | CHINESE PHYSICS
 |
| 出版日期 | 2005 |
| 卷号 | 14期号:10页码:1974 |
| 关键词 | GENERALIZED GRADIENT APPROXIMATION DENSITY-FUNCTIONAL THEORY GAUSSIAN-BASIS SETS BAND-GAP PROBLEM AB-INITIO MOLECULAR GEOMETRIES ATOMS LI EXCHANGE OPTIMIZATION CLUSTER |
| ISSN号 | 1009-1963 |
| 通讯作者 | Liu, HT: Tsinghua Univ, Dept Phys, Key Lab Atom & Mol Nanosci, Minist Educ, Beijing 100084, Peoples R China. |
| 中文摘要 | We present results of first-principle study for both neutral and anionic onion-like [As@Ni-12@AS(20)]. The ground-states of singly-charged and doubly-charged anions deviate from ideal I-h symmetrical geometry because of Jahn-Teller effect, whereas the triply-charged singlet and neutral quartet have similar stable geometries of I-h 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. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/38223]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Liu, HT,Li, JM. First-principle study of geometries, electronic structures and vibrational spectra of neutral and anionic onion-like [As@Ni(12)AS(20)][J]. CHINESE PHYSICS,2005,14(10):1974. |
| APA | Liu, HT,&Li, JM.(2005).First-principle study of geometries, electronic structures and vibrational spectra of neutral and anionic onion-like [As@Ni(12)AS(20)].CHINESE PHYSICS,14(10),1974. |
| MLA | Liu, HT,et al."First-principle study of geometries, electronic structures and vibrational spectra of neutral and anionic onion-like [As@Ni(12)AS(20)]".CHINESE PHYSICS 14.10(2005):1974. |
入库方式： OAI收割
来源：物理研究所
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