The significant role of covalency in determining the ground state of cobalt phthalocyanines molecule
文献类型：期刊论文
| 作者 | Zhou, J; Zhang, LJ; Hu, ZW; Kuo, CY; Liu, HJ; Lin, X; Wang, Y; Pi, TW; Wang, JQ; Zhang, S |
| 刊名 | AIP ADVANCES
 |
| 出版日期 | 2016 |
| 卷号 | 6期号:3页码:— |
| 关键词 | X-RAY-ABSORPTION ELECTRONIC-STRUCTURE METAL PHTHALOCYANINES EDGE XAS SPIN SPECTROSCOPY PORPHYRIN CO CORROLE |
| ISSN号 | 2158-3226 |
| 通讯作者 | Wang, JQ ; Zhang, S (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201204, Peoples R China. |
| 英文摘要 | To shed some light on the metal 3d ground state configuration of cobalt phthalocyanines system, so far in debate, we present an investigation by X-ray absorption spectroscopy (XAS) at Co L-2,(3) edge and theoretical calculation. The density functional theory calculations reveal highly anisotropic covalent bond between central cobalt ion and nitrogen ligands, with the dominant sigma donor accompanied by weak pi-back acceptor interaction. Our combined experimental and theoretical study on the Co-L-2,L-3 XAS spectra demonstrate a robust ground state of (2)A(1g) symmetry that is built from 73% 3d(7) character and 27% 3d(8)L (L denotes a ligand hole) components, as the first excited-state with E-2(g) symmetry lies about 158 meV higher in energy. The effect of anisotropic and isotropic covalency on the ground state was also calculated and the results indicate that the ground state with (2)A(1g) symmetry is robust in a large range of anisotropic covalent strength while a transition of ground state from (2)A(1g) to E-2(g) configuration when isotropic covalent strength increases to a certain extent. Here, we address a significant anisotropic covalent effect of short Co(II)-N bond on the ground state and suggest that it should be taken into account in determining the ground state of analogous cobalt complexes. (c) 2016 Author(s). |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000373684200086 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/25871]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 推荐引用方式 GB/T 7714 | Zhou, J,Zhang, LJ,Hu, ZW,et al. The significant role of covalency in determining the ground state of cobalt phthalocyanines molecule[J]. AIP ADVANCES,2016,6(3):—. |
| APA | Zhou, J.,Zhang, LJ.,Hu, ZW.,Kuo, CY.,Liu, HJ.,...&Zhang, S.(2016).The significant role of covalency in determining the ground state of cobalt phthalocyanines molecule.AIP ADVANCES,6(3),—. |
| MLA | Zhou, J,et al."The significant role of covalency in determining the ground state of cobalt phthalocyanines molecule".AIP ADVANCES 6.3(2016):—. |
入库方式： OAI收割
来源：上海应用物理研究所
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