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题名:
The significant role of covalency in determining the ground state of cobalt phthalocyanines molecule
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
DOI: 10.1063/1.4943773
通讯作者: Wang, JQ ; Zhang, S (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201204, Peoples R China.
文章类型: 期刊文献
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
ISSN号: 2158-3226
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinap.ac.cn/handle/331007/25871
Appears in Collections:中科院上海应用物理研究所2011-2017年_期刊论文

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Recommended Citation:
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,2016-01-01,6(3):—.
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