Unveiling orbital coupling at the CoPc/Bi(111) surface by ab initio calculations and photoemission spectroscopy
Unveiling orbital coupling at the CoPc/Bi(111) surface by ab initio calculations and photoemission spectroscopy
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通过从头计算和光电子能谱揭示 CoPc/Bi(111) 表面的轨道耦合
DOI：
10.1039/c7ra09495g
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发表时间：
2017-11
期刊：
影响因子：
3.9
通讯作者：
Fei Song
中科院分区：
文献类型：
--
作者：
Zhaofeng Liang;Haoliang Sun;Kongchao Shen;Jinbang Hu;Bo Song;Yunhao Lu;Zheng Jiang;Fei Song
本文系统地研究了吸附在半金属 Bi(111) 表面上的钴酞菁的界面电子结构。我们的研究首先表明CoPc分子对相对惰性的Bi(111)表面上的吸附位点非常敏感。其次，由于钴部分空态和铋基底表面态之间的轨道耦合以及界面电荷转移，与气相相比，CoPc 的电子结构在吸附时发生了明显的变化。有趣的是，抗磁性Bi(111)表面上吸附的CoPc分子仍然保留了局部磁矩，这与其他贵金属基底上的局部磁矩不同。电荷密度差和 Bader 电荷的分析提供了对界面电荷转移机制的明显了解，该机制主要由中心 Co 原子和 π 共轭大环配体与铋底物之间的弱 vdW 色散介导，实验 XPS 结果进一步证实了这一点。最后，我们的报告可能为磁性和半金属纳米结构之间的界面相互作用的基本理解和可靠工程提供一条有吸引力的途径。
The interfacial electronic structures of cobalt phthalocyanine adsorbed on a semimetal Bi(111) surface have been systematically investigated herein. Our study first indicates that the CoPc molecule is quite sensitive to the adsorption site on the relatively inert Bi(111) surface. Secondly, apparent change of the electronic structures of CoPc has been revealed upon adsorption as compared to that in the gas phase, due to the orbital coupling between the cobalt partial empty state and the surface state from the bismuth substrate and interfacial charge transfer. Interestingly, the local magnetic moment is still retained for the adsorbed CoPc molecule on the diamagnetic Bi(111) surface, which is different to that on other noble metal substrates. Analysis of the charge density difference and the Bader charge provides evident insight on the mechanism of interfacial charge transfer which is chiefly mediated by the central Co atom and the weak vdW dispersion between the π-conjugated macrocyclic ligand and the bismuth substrate, as further confirmed by experimental XPS results. In the end, our report may provide an appealing route towards the fundamental understanding and reliable engineering of interfacial interactions between magnetic and semimetal nanostructures.
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作者：
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影响因子：
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作者：
Haoliang Sun;Zhaofeng Liang;Kongchao Shen;Jinbang Hu;Gengwu Ji;Zheshen Li;Haiyang Li;Zhiyuan Zhu;Jiong Li;Xingyu Gao;Han Huang;Zheng Jiang;Fei Song
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DOI：
10.1088/0022-3727/49/1/015307
发表时间：
2015
期刊：
Journal of Physics D: Applied Physics
影响因子：
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作者：
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DOI：
10.3390/molecules19032969
发表时间：
2014-03-07
期刊：
Molecules (Basel, Switzerland)
影响因子：
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