The magnetic coupling in manganese-based dinuclear superhalogens and their analogues. A theoretical characterization from a combined DFT and BS study
文献类型：期刊论文
| 作者 | Yin, Bing1,2; Li, Jianli1; Bai, Hongcun3; Wen, Zhenyi1,2; Jiang, Zhenyi2; Huang, Yuanhe4 |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2012 |
| 卷号 | 14页码:1121-1130 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/c1cp22928a |
| 文献子类 | Article |
| 英文摘要 | The structures, relative stabilities, vertical detachment energies and magnetic coupling properties of a series of manganese-based dinuclear superhalogens and their isoelectronic analogues are explored via a combined density functional theory and broken symmetry study. Both the capabilities of various exchange-correlation functionals and basis set effects are investigated. The large magnitudes of the calculated exchange coupling constants indicate clearly the apparent molecular magnetism of these new types of superhalogen. Encouragingly, the high possibility of the coexistence of both high stability and strong magnetic coupling in these new polynuclear superhalogens is also confirmed. Besides these, the larger magnitudes of the calculated coupling constants of iron-based clusters here, compared with the homodinuclear [Mn2Cl5](-) cluster, demonstrate the possibility of the existence of strong magnetic coupling in potential iron-based homo-and heterodinuclear superhalogens. The analysis of spin density distribution is also performed in order to understand the coupling mechanisms. |
| WOS关键词 | TRANSITION-METAL-COMPLEXES ; ELECTRON-BINDING ENERGIES ; GENERALIZED GRADIENT APPROXIMATION ; DENSITY-FUNCTIONAL THEORY ; GAUSSIAN-BASIS SETS ; BINUCLEAR COMPLEXES ; POLYNUCLEAR COMPLEXES ; EXCHANGE INTERACTION ; ATOMS ; BIRADICALS |
| 语种 | 英语 |
| WOS记录号 | WOS:000299271800006 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://119.78.100.186/handle/113462/47787]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Yin, Bing |
| 作者单位 | 1.NW Univ Xian, MOE Key Lab Synthet & Nat Funct Mol Chem, Shaanxi Key Lab Physicoinorgan Chem, Coll Chem & Mat Sci, Xian 710069, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China 3.Ningxia Univ, Key Lab Energy Source & Chem Engn, State Key Lab Cultivat Base Nat Gas Convers, Ningxia 750021, Peoples R China 4.Beijing Normal Univ, Coll Chem, Beijing 100875, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yin, Bing,Li, Jianli,Bai, Hongcun,et al. The magnetic coupling in manganese-based dinuclear superhalogens and their analogues. A theoretical characterization from a combined DFT and BS study[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2012,14:1121-1130. |
| APA | Yin, Bing,Li, Jianli,Bai, Hongcun,Wen, Zhenyi,Jiang, Zhenyi,&Huang, Yuanhe.(2012).The magnetic coupling in manganese-based dinuclear superhalogens and their analogues. A theoretical characterization from a combined DFT and BS study.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,14,1121-1130. |
| MLA | Yin, Bing,et al."The magnetic coupling in manganese-based dinuclear superhalogens and their analogues. A theoretical characterization from a combined DFT and BS study".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 14(2012):1121-1130. |
入库方式： OAI收割
来源：近代物理研究所
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