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

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

中国物理B ›› 2010, Vol. 19 ›› Issue (9): 97809-097809.doi: 10.1088/1674-1056/19/9/097809

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

孙家涛, 潘理达, 胡昊, 杜世萱, 高鸿钧

Nanoscale Physics and Devices Laboratory, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

收稿日期:2010-03-23 修回日期:2010-04-22 出版日期:2010-09-15 发布日期:2010-09-15
基金资助:
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.

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

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)^†

Nanoscale Physics and Devices Laboratory, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

Received:2010-03-23 Revised:2010-04-22 Online:2010-09-15 Published:2010-09-15
Supported by:
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.

摘要/Abstract

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 ～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).

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).

Key words: iron phthalocyanine, electronic structure calculations, buffer layer

中图分类号:

7855K

孙家涛, 潘理达, 胡昊, 杜世萱, 高鸿钧. Role of buffer layer in electronic structures of iron phthalocyanine molecules on Au(111)[J]. 中国物理B, 2010, 19(9): 97809-097809.

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)[J]. Chin. Phys. B, 2010, 19(9): 97809-097809.

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

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

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