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

doi:10.1088/1674-1056/19/9/097809

Abstract 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 ～15° relative to the substrate plane along the nearest neighbour [101^-] 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).

Keywords: iron phthalocyanine electronic structure calculations buffer layer

Received: 23 March 2010
Revised: 22 April 2010
Accepted manuscript online:

PACS:	7855K
	7115A
	7360R

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 10774176), the National Basic Research Program of China (Grant Nos. 2006CB806202 and 2006CB921305), and the Shanghai Supercomputing Center, Chinese Academy of Sciences.

Cite this article:

Sun Jia-Tao(孙家涛), Pan Li-Da(潘理达), Hu Hao(胡昊), Du Shi-Xuan(杜世萱), and Gao Hong-Jun(高鸿钧) Role of buffer layer in electronic structures of iron phthalocyanine molecules on Au(111) 2010 Chin. Phys. B 19 097809

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

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