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Chin. Phys. B, 2010, Vol. 19(9): 097809    DOI: 10.1088/1674-1056/19/9/097809
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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
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

[1] Joachim C, Gimzewski J K and Aviram A 2000 Nature 408 541
[2] Langlais V J, Schlittler R R, Tang H, Gourdon A, Joachim C and Gimzewski J K 1999 Phys. Rev. Lett. 83 2809
[3] Gao L, Liu Q, Zhang Y Y, Jiang N, Zhang H G, Cheng Z H, Qiu W F, Du S X, Liu Y Q, Hofer W A and Gao H J 2008 Phys. Rev. Lett. 101 197209
[4] Wang Y L, Ji W, Shi D X, Du S X, Ma Y G, Gao H J, Chi L F and Fuchs H 2004 Phys. Rev. B 69 075408
[5] Gao H J, Sohlberg K, Xue Z Q, Chen H Y, Hou S M, Ma L P, Fang X W, Pang S J and Pennycook S J 2000 Phys. Rev. Lett. 84 1780
[6] Shi D X, Ji W, Lin X, He X B, Lian J C, Gao L, Cai J M, Lin H, Du S X, Lin F, Seidel C, Chi L F, Hofer W A, Fuchs H and Gao H J 2006 Phys. Rev. Lett. 96 226101
[7] Du S X, Gao H J, Seidel C, Tsetseris L, Ji W, Kopf H, Chi L F, Fuchs H, Pennycook S J and Pantelides S T 2006 Phys. Rev. Lett. 97 156105
[8] He X B, Yang T Z, Cai J M, Zhang C D, Guo H M, Shi D X, Shen C M and Gao H J 2008 Chin. Phys. B 17 3444
[9] Gao L, Ji W, Hu Y B, Cheng Z H, Deng Z T, Liu Q, Jiang N, Lin X, Guo W, Du S X, Hofer W A, Xie X C and Gao H J 2007 Phys. Rev. Lett. 99 106402
[10] Qin Z H, Shi D X and Gao H J 2008 Chin. Phys. B 17 4580
[11] Sun J T, Du S X, Xiao W D, Hu H, Zhang Y Y, Li G and Gao H J 2009 Chin. Phys. B 18 3008
[12] Wang Y L, Gao H J, Guo H M, Wang S W and Pantelides S T 2005 Phys. Rev. Lett. 94 106101
[13] Ma H F, Qin Z H, Xu M C, Shi D X, Gao H J, Wang S and Pantellides S T 2007 Phys. Rev. B 75 165403
[14] Pan Y, Shi D X and Gao H J 2007 Chin. Phys. 16 3151
[15] Pan Y, Zhang H G, Shi D X, Sun J T, Du S X, Liu F and Gao H J 2009 Advanced Materials 21 2777
[16] Walker A B, Kambili A and Martin S J 2009 J. Phys.: Condens. Matter 14 9825
[17] Qiu X H, Nazin G V and Ho W 2003 Science 299 542
[18] Wu S W, Ogawa N and Ho W 2006 Science 312 1362
[19] Gallagher M C, Fyfield M S, Bumm L A, Cowin J P and Joyce S A 2003 Thin Solid Films 445 90
[20] Ferretti A, Baldacchini C, Calzolari A, Felice R D, Ruini A, Molinari E and Betti M G 2007 Phys. Rev. Lett. 99 046802
[21] Repp J, Meyer G, Stojkovic S M, Gourdon A and Joachim C 2005 Phys. Rev. Lett. 94 026803
[22] Feng M, Gao L, Du S X, Deng Z T, Cheng Z H, Ji W, Zhang D Q, Guo X F, Lin X, Chi L F, Zhu D B, Fuchs H and Gao H J 2007 Adv. Funct. Mater. 17 770
[23] Feng M, Gao L, Deng Z T, Ji W, Guo X F, Du S X, Shi D X, Zhang D Q, Zhu D B and Gao H J 2007 J. Am. Chem. Soc. 129 2204
[24] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671
[25] Kresse G and Furthm"uller J 1996 Phys. Rev. B 54 11169
[26] Kresse G and Furthm"uller J 1996 Comput. Mater. Sci. 6 15
[27] Kresse G and Hafner J 1993 Phys. Rev. B 47 R558
[28] Kresse G and Hafner J 1994 Phys. Rev. B 49 14251
[29] Bl"ochl P E 1994 Phys. Rev. B 50 17953
[30] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[31] Makov G and Payne M C 1995 Phys. Rev. B 51 4014
[32] Neugebauer J and Scheffler M 1992 Phys. Rev. B 46 16067
[33] Cheng Z H, Gao L, Deng Z T, Jiang N, Liu Q, Shi D X, Du S X, Guo H M and Gao H J 2007 J. Phys. Chem. C 111 9240
[34] Cheng Z H, Gao L, Deng Z T, Liu Q, Jiang N, Lin X, He X B, Du S X and Gao H J 2007 J. Phys. Chem. C 111 2656
[35] Hu Z P, Li B, Zhao A D, Yang J L and Hou J G 2008 J. Phys. Chem. C 112 13650
[36] Chen X, Fu Y S, Ji S H, Zhang T, Cheng P, Ma X C, Zou X L, Duan W H, Jia J F and Xue Q K 2008 Phys. Rev. Lett. 101 197208 endfootnotesize
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