Structural and Magnetic Properties of CoGen- (n=2-11) Clusters: Photoelectron Spectroscopy and Density Functional Calculations
文献类型：期刊论文
| 作者 | Deng, Xiao-Jiao; Kong, Xiang-Yu; Xu, Xi-Ling; Xu, Hong-Guang; Zheng, Wei-Jun |
| 刊名 | chemphyschem
 |
| 出版日期 | 2014-12-15 |
| 卷号 | 15期号:18页码:3987-3993 |
| 关键词 | density functional calculations cluster compounds magnetic properties photoelectron spectroscopy semiconductors |
| 英文摘要 | a series of cobalt-doped germanium clusters, cogen-/0 (n = 2-11), are investigated by using anion photoelectron spectroscopy combined with density functional theory calculations. for both anionic and neutral cogen (n = 2-11) clusters, the critical size of the transition from exo- to endohedral structures is n = 9. natural population analysis shows that there is electron transfer from the ge-n framework to the co atom at n = 7-11 for both anionic and neutral cogen clusters. the magnetic moments of the anionic and neutral cogen clusters decrease to the lowest values at n = 10 and 11. the transfer of electrons from the ge-n framework to the co atom and the minimization of the magnetic moments are related to the evolution of cogen structures from exo- to endohedral. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical ; physics, atomic, molecular & chemical |
| 研究领域[WOS] | chemistry ; physics |
| 关键词[WOS] | doped germanium clusters ; generalized gradient approximation ; electronic-properties ; metal atom ; lithium atoms ; ge-n ; geometries ; stability ; co ; orbitals |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000346056500012 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/145578]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Deng, Xiao-Jiao,Kong, Xiang-Yu,Xu, Xi-Ling,et al. Structural and Magnetic Properties of CoGen- (n=2-11) Clusters: Photoelectron Spectroscopy and Density Functional Calculations[J]. chemphyschem,2014,15(18):3987-3993. |
| APA | Deng, Xiao-Jiao,Kong, Xiang-Yu,Xu, Xi-Ling,Xu, Hong-Guang,&Zheng, Wei-Jun.(2014).Structural and Magnetic Properties of CoGen- (n=2-11) Clusters: Photoelectron Spectroscopy and Density Functional Calculations.chemphyschem,15(18),3987-3993. |
| MLA | Deng, Xiao-Jiao,et al."Structural and Magnetic Properties of CoGen- (n=2-11) Clusters: Photoelectron Spectroscopy and Density Functional Calculations".chemphyschem 15.18(2014):3987-3993. |
入库方式： OAI收割
来源：大连化学物理研究所
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