Unveiling orbital coupling at the CoPc/Bi(111) surface by ab initio calculations and photoemission spectroscopy

doi:10.1039/c7ra09495g

CAS OpenIR > 中科院上海应用物理研究所2011-2018年

	Unveiling orbital coupling at the CoPc/Bi(111) surface by ab initio calculations and photoemission spectroscopy
	Liang, ZF; Sun, HL; Shen, KC; Hu, JB; Song, B; Lu, YH; Jiang, Z; Song, F
	2017
发表期刊	RSC ADVANCES
ISSN	2046-2069
卷号	7 期号:82 页码:52143-52150
文章类型	期刊论文
摘要	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 pi-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.
关键词	Photoelectron-spectroscopy Cobalt Phthalocyanine Metal-surfaces Charge-transfer Thin-films Adsorption Molecules Graphene Growth 1st-principles
DOI	10.1039/c7ra09495g
关键词[WOS]	PHOTOELECTRON-SPECTROSCOPY ; COBALT PHTHALOCYANINE ; METAL-SURFACES ; CHARGE-TRANSFER ; THIN-FILMS ; ADSORPTION ; MOLECULES ; GRAPHENE ; GROWTH ; 1ST-PRINCIPLES
收录类别	SCI
语种	英语
WOS记录号	WOS:000415116800050
引用统计
文献类型	期刊论文
条目标识符	http://ir.sinap.ac.cn/handle/331007/28892
专题	中科院上海应用物理研究所2011-2018年
推荐引用方式 GB/T 7714	Liang, ZF,Sun, HL,Shen, KC,et al. Unveiling orbital coupling at the CoPc/Bi(111) surface by ab initio calculations and photoemission spectroscopy[J]. RSC ADVANCES,2017,7(82):52143-52150.
APA	Liang, ZF.,Sun, HL.,Shen, KC.,Hu, JB.,Song, B.,...&Song, F.(2017).Unveiling orbital coupling at the CoPc/Bi(111) surface by ab initio calculations and photoemission spectroscopy.RSC ADVANCES,7(82),52143-52150.
MLA	Liang, ZF,et al."Unveiling orbital coupling at the CoPc/Bi(111) surface by ab initio calculations and photoemission spectroscopy".RSC ADVANCES 7.82(2017):52143-52150.

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