Photoelectron Spectroscopy and Density Functional Calculations of VGen- (n=3-12) Clusters
文献类型：期刊论文
| 作者 | Deng, Xiao-Jiao; Kong, Xiang-Yu; Xu, Hong-Guang; Xu, Xi-Ling; Feng, Gang; Zheng, Wei-Jun |
| 刊名 | journal of physical chemistry c
 |
| 出版日期 | 2015-05-21 |
| 卷号 | 119期号:20页码:11048-11055 |
| 英文摘要 | the structural, electronic and magnetic properties of vgen-/0 (n = 3-12) clusters were investigated using anion photoelectron spectroscopy in combination with density functional theory calculations. we found that the dominant geometries are exohedral for the vgen-/0 clusters with n <= 7. the vge8-/0 clusters have half-encapsulated boat-shaped structures, and the opening of the boat-shaped structure is gradually covered by the additional ge atoms to form ge-n cage from n = 9-11. at n = 12, a d-3d distorted hexagonal prism cage structure is formed. according to the natural population analysis, for both anionic and neutral vgen clusters of n = 8-12, there is electron transfer from the ge framework to the v atom and the total magnetic moments decrease to the minima. the electron transfer pattern and the minimization of the magnetic moments for these clusters are related to their structural evolution. |
| WOS标题词 | science & technology ; physical sciences ; technology |
| 类目[WOS] | chemistry, physical ; nanoscience & nanotechnology ; materials science, multidisciplinary |
| 研究领域[WOS] | chemistry ; science & technology - other topics ; materials science |
| 关键词[WOS] | doped germanium clusters ; generalized gradient approximation ; magnetic-properties ; electronic-properties ; metal atom ; ge-n ; growth-patterns ; geometries ; stabilities ; exchange |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000355158400033 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/146276]  |
| 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, Beijing Natl Lab Mol 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, Hong-Guang,et al. Photoelectron Spectroscopy and Density Functional Calculations of VGen- (n=3-12) Clusters[J]. journal of physical chemistry c,2015,119(20):11048-11055. |
| APA | Deng, Xiao-Jiao,Kong, Xiang-Yu,Xu, Hong-Guang,Xu, Xi-Ling,Feng, Gang,&Zheng, Wei-Jun.(2015).Photoelectron Spectroscopy and Density Functional Calculations of VGen- (n=3-12) Clusters.journal of physical chemistry c,119(20),11048-11055. |
| MLA | Deng, Xiao-Jiao,et al."Photoelectron Spectroscopy and Density Functional Calculations of VGen- (n=3-12) Clusters".journal of physical chemistry c 119.20(2015):11048-11055. |
入库方式： OAI收割
来源：大连化学物理研究所
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