Binding configuration, electronic structure, and magnetic properties of metal phthalocyanines on a Au(111) surface studied with ab initio calculations

CORC > 物理研究所 > 物理所公开发表论文 > 期刊论文

	Binding configuration, electronic structure, and magnetic properties of metal phthalocyanines on a Au(111) surface studied with ab initio calculations
	Zhang, YY ; Du, SX ; Gao, HJ
刊名	PHYSICAL REVIEW B
	2011
卷号	84 期号:12
关键词	SCANNING-TUNNELING-MICROSCOPY DENSITY-FUNCTIONAL THEORY AUGMENTED-WAVE METHOD IRON-PHTHALOCYANINE MOLECULES INTERFACES EXCHANGE
ISSN号	1098-0121
通讯作者	Zhang, YY: Chinese Acad Sci, Inst Phys, POB 603, Beijing 100190, Peoples R China.
中文摘要	Binding configurations, interface electronic structures, and magnetic properties of 3d transition-metal phthalocyanine (MPc, where M = Mn, Fe, Co, Ni, Cu or Zn) molecular systems on a Au(111) substrate are systematically investigated with first-principles density functional theory calculations using the Perdew-Wang (PW91) exchange-correlation functional. We also calculate the corresponding properties of freestanding molecules and make comparisons between these two cases. It is found that MnPc, FePc, and CoPc have a stronger binding configuration than that of NiPc, CuPc, and ZnPc. For the magnetic properties of the MPc molecules, it is not affected after molecular adsorption, except for CoPc. In addition, for the adsorption properties of FePc on Au(111), we find that the low adsorption energy and small energy differences between different configurations allow the FePc molecules to diffuse easily on a Au(111) substrate at certain temperatures.
收录类别	SCI
资助信息	National Science Foundation of China [10874219]; National "973" Projects of China [2011CB808401]; Shanghai Supercomputer Center
语种	英语
公开日期	2013-09-17
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/34236]
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	Zhang, YY,Du, SX,Gao, HJ. Binding configuration, electronic structure, and magnetic properties of metal phthalocyanines on a Au(111) surface studied with ab initio calculations[J]. PHYSICAL REVIEW B,2011,84(12).
APA	Zhang, YY,Du, SX,&Gao, HJ.(2011).Binding configuration, electronic structure, and magnetic properties of metal phthalocyanines on a Au(111) surface studied with ab initio calculations.PHYSICAL REVIEW B,84(12).
MLA	Zhang, YY,et al."Binding configuration, electronic structure, and magnetic properties of metal phthalocyanines on a Au(111) surface studied with ab initio calculations".PHYSICAL REVIEW B 84.12(2011).