Interaction and local magnetic moments of metal phthalocyanine and tetraphenylporphyrin molecules on noble metal surfaces

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	Interaction and local magnetic moments of metal phthalocyanine and tetraphenylporphyrin molecules on noble metal surfaces
	Song, BQ ; Pan, LD ; Du, SX ; Gao, HJ
刊名	CHINESE PHYSICS B
	2013
卷号	22 期号:9
关键词	magnetic molecule local magnetic moment Kondo effect
ISSN号	1674-1056
通讯作者	Gao, HJ (reprint author), Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China.
中文摘要	In order to understand the Kondo effect observed in molecular systems, first-principles calculations have been widely used to predict the ground state properties of molecules on metal substrates. In this work, the interaction and the local magnetic moments of magnetic molecules (3d-metal phthalocyanine and tetraphenylporphyrin molecules) on noble metal surfaces are investigated based on the density functional theory. The calculation results show that the d(z2) orbital of the transition metal atom of the molecule plays a dominant role in the molecule-surface interaction and the adsorption energy exhibits a simple declining trend as the adsorption distance increases. In addition, the Au(111) surface generally has a weak interaction with the adsorbed molecule compared with the Cu(111) surface and thus serves as a better candidate substrate for studying the Kondo effect. The relation between the local magnetic moment and the Coulomb interaction U is examined by carrying out the GGA+U calculation according to Dudarev's scheme. We find that the Coulomb interaction is essential for estimating the local magnetic moment in molecule-surface systems, and we suggest that the reference values of parameter U are 2 eV for Fe and 2-3 eV for Co.
资助信息	National Natural Science Foundation of China [51210003]; National Basic Research Program of China [2011CB921702, 2011CB808401]
语种	英语
公开日期	2014-01-16
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/57127]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Song, BQ,Pan, LD,Du, SX,et al. Interaction and local magnetic moments of metal phthalocyanine and tetraphenylporphyrin molecules on noble metal surfaces[J]. CHINESE PHYSICS B,2013,22(9).
APA	Song, BQ,Pan, LD,Du, SX,&Gao, HJ.(2013).Interaction and local magnetic moments of metal phthalocyanine and tetraphenylporphyrin molecules on noble metal surfaces.CHINESE PHYSICS B,22(9).
MLA	Song, BQ,et al."Interaction and local magnetic moments of metal phthalocyanine and tetraphenylporphyrin molecules on noble metal surfaces".CHINESE PHYSICS B 22.9(2013).