The significant role of covalency in determining the ground state of cobalt phthalocyanines molecule
Zhou, J; Zhang, LJ; Hu, ZW; Kuo, CY; Liu, HJ; Lin, X; Wang, Y; Pi, TW; Wang, JQ; Zhang, S; Zhang, S (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201204, Peoples R China.
2016
发表期刊AIP ADVANCES
ISSN2158-3226
卷号6期号:3页码:
文章类型期刊文献
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).
关键词X-ray-absorption Electronic-structure Metal Phthalocyanines Edge Xas Spin Spectroscopy Porphyrin Co Corrole
DOI10.1063/1.4943773
收录类别SCI
语种英语
WOS记录号WOS:000373684200086
引用统计
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/25871
专题中科院上海应用物理研究所2011-2018年
通讯作者Wang, JQ; Zhang, S (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201204, Peoples R China.
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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):—.
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