Structural stability and electronic property of sandwich clusters (CmHm)Mn(CnHn) (m, n=5,6) following an 18-electron principle
文献类型：期刊论文
| 作者 | Wang, CH ; Xu, LF ; Fan, XL ; Wang, JT |
| 刊名 | PHYSICS LETTERS A
 |
| 出版日期 | 2011 |
| 卷号 | 375期号:3页码:562 |
| 关键词 | AROMATENKOMPLEXE VON METALLEN DENSITY-FUNCTIONAL THEORY MOLECULAR-STRUCTURES CRYSTAL-STRUCTURE M(C6H6)(2) M METALLOCENES FERROCENE MANGANOCENE CONVERSION FE |
| ISSN号 | 0375-9601 |
| 通讯作者 | Wang, CH (reprint author), Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Inst Phys, Beijing 100190, Peoples R China. |
| 中文摘要 | The structural stability and electronic property of sandwich clusters (CmHm)Mn(CnHn) (m, n = 5,6) have been studied by using the scalar relativistic all-electron density functional theory. It is found that the manganese sandwich complex (C5H5)Mn(C6H6) is a stable cluster with large binding energy and HOMO-LUMO gap, as well as Fe(C5H5)(2) and Cr(C6H6)(2), following the 18-electron principle. Moreover, the anionic cluster [Mn(C5H5)(2)](-) with 18 valence electrons is found more stable than mn(C5H5)(2) in both high spin and low spin states with 17 valence electrons. The detailed frontier orbitals and harmonic vibrational spectra analysis are also given and discussed. (C) 2010 Elsevier B.V. All rights reserved. |
| 收录类别 | SCI |
| 资助信息 | Natural Science Foundation of China [10974230, 10774177]; Chinese Academy of Sciences [KJCX2-YW-W22] |
| 语种 | 英语 |
| 公开日期 | 2013-09-24 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/53357]  |
| 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 | Wang, CH,Xu, LF,Fan, XL,et al. Structural stability and electronic property of sandwich clusters (CmHm)Mn(CnHn) (m, n=5,6) following an 18-electron principle[J]. PHYSICS LETTERS A,2011,375(3):562. |
| APA | Wang, CH,Xu, LF,Fan, XL,&Wang, JT.(2011).Structural stability and electronic property of sandwich clusters (CmHm)Mn(CnHn) (m, n=5,6) following an 18-electron principle.PHYSICS LETTERS A,375(3),562. |
| MLA | Wang, CH,et al."Structural stability and electronic property of sandwich clusters (CmHm)Mn(CnHn) (m, n=5,6) following an 18-electron principle".PHYSICS LETTERS A 375.3(2011):562. |
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来源：物理研究所
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