Role of buffer layer in electronic structures of iron phthalocyanine molecules on Au(111)

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	Role of buffer layer in electronic structures of iron phthalocyanine molecules on Au(111)
	Sun, JT ; Pan, LD ; Hu, H ; Du, SX ; Gao, HJ
刊名	CHINESE PHYSICS B
	2010
卷号	19 期号:9
关键词	TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD RU(0001) SURFACE BASIS-SET SCALE TRANSITION DYNAMICS GRAPHENE DEVICES METALS
ISSN号	1674-1056
通讯作者	Gao, HJ (reprint author), Chinese Acad Sci, Inst Phys, Nanoscale Phys & Devices Lab, Beijing 100190, Peoples R China.
中文摘要	We investigate the electronic structures of one and two monolayer iron phthalocyanine (FePc) molecules on Au(111) surfaces. The first monolayer FePc is lying flat on the Au(111) substrate, and the second monolayer FePc is tilted at similar to 15 degrees relative to the substrate plane along the nearest neighbour [10 (1) over bar] direction with a lobe downward to the central hole of the unit cell in the first layer. The structural information obtained by first-principles calculations is in agreement with the experiment results. Furthermore, it is demonstrated that the electronic structures of FePc molecules in one-monolayer FePc/Au(111) system are perturbed significantly, while the electronic structures of FePc molecules in the second monolayer in two-monolayer FePc/Au(111) system remain almost unchanged due to the screening of the buffer layer on Au(111).
收录类别	SCI
资助信息	National Natural Science Foundation of China [10774176]; National Basic Research Program of China [2006CB806202, 2006CB921305]; Shanghai Supercomputing Center, Chinese Academy of Sciences
语种	英语
公开日期	2013-09-24
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/52221]
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	Sun, JT,Pan, LD,Hu, H,et al. Role of buffer layer in electronic structures of iron phthalocyanine molecules on Au(111)[J]. CHINESE PHYSICS B,2010,19(9).
APA	Sun, JT,Pan, LD,Hu, H,Du, SX,&Gao, HJ.(2010).Role of buffer layer in electronic structures of iron phthalocyanine molecules on Au(111).CHINESE PHYSICS B,19(9).
MLA	Sun, JT,et al."Role of buffer layer in electronic structures of iron phthalocyanine molecules on Au(111)".CHINESE PHYSICS B 19.9(2010).