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First principles PWPP calculations based on the density functional theory were carried out to study the microscopic mechanism of the interaction between Au and N atoms on SrTiO3(001) surface. From analysis of the related energies and density of states, it was confirmed that there is clearly a synergy effect between the substitution of N for the surface O atoms and the adsorption of Au atoms on the SrTiO3(001) surface. In other words, the substitution of N atoms for O atoms stabilizes the Au atoms adsorbed on the surface, and the presence of the adsorbed Au atoms can also favor the process of N substitution on the surface.
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Keywords:
- structure of surfaces /
- interactions /
- first-principles theory
[1] Wang P Y, Yang C, Li L C, Li Y R 2008 Acta Phys. Sin. 57 2340 (in Chinese) [王佩怡、杨 春、李来才、李言荣 2008 57 2340]
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[10] Mi Y Y, Wang S J, Chai J W, Pan J S, Huan C H A, Feng Y P, Ong C K 2006 Appl. Phys. Lett. 89 231922
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[21] Perdew J P 1991 Physica B 172 1
[22] Perdew J P, Wang Y 1992 Phys. Rev. B 46 12947
[23] Langreth D C, Perdew J P 1980 Phys. Rev. B 21 5469
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[25] Vanderbilt D 1990 Phys. Rev. B 41 7892
[26] Lin J S, Qteish A, Payne M C, Heine V 1993 Phys. Rev. B 47 4174
[27] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[28] Teter M P, Payne P C, Allan D C 1989 Phys. Rev. B 40 12255
[29] Pulay P 1969 Mol. Phys. 17 197
[30] Heifets E, Eglitis R I, Kotomin E A, Maier J, Borstel G 2001 Phys. Rev. B 64 235417
[31] Goniakowski J 1998 Phys. Rev. B 58 1189
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[37] Shkabko A, Aguirre M H, Marozau I, Lippert T, Weidenkaff A 2009 Appl. Phys. Lett. 94 212102
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[1] Wang P Y, Yang C, Li L C, Li Y R 2008 Acta Phys. Sin. 57 2340 (in Chinese) [王佩怡、杨 春、李来才、李言荣 2008 57 2340]
[2] Wu X W, Li X J 2008 Acta Phys. Sin. 57 5500 (in Chinese) [吴雪炜、刘晓峻 2008 57 5500]
[3] Xu X F, Shao X H 2009 Acta Phys. Sin. 58 1908 (in Chinese) [徐新发、邵晓红2009 58 1908]
[4] Zhang R Z, Wang C L, Li J C, Mei L M 2009 Acta Phys. Sin. 58 7162 (in Chinese) [张睿智、王春雷、李吉超、梅良模 2009 58 7162]
[5] Merkle R, Maier J 2008 Angew. Chem. Int. Ed. 47 3874
[6] Souza R A D 2009 Phys. Chem. Chem. Phys. 11 9939
[7] Wagner T, Somorjai G A 1980 Nature 285 55
[8] Benthem K V, Elsasser C 2001 J. Appl. Phys. 90 6156
[9] Wang J S, Yin S, Komatsu M, Zhang Q W, Saito F, Sato T 2004 Appl. Catal. B 52 11
[10] Mi Y Y, Wang S J, Chai J W, Pan J S, Huan C H A, Feng Y P, Ong C K 2006 Appl. Phys. Lett. 89 231922
[11] Liu C M, Zu X T, W. L. Zhou W L 2007 J. Phys D: Appl. Phys. 40 7318
[12] Marozau I, Shkabko A, Dinescu G, Döeli M, Lippert T, Logvinovich D, Mallepell M, Schneider C W, Weidenkaff A, Wokaun A 2009 Appl. Surf. Sci. 255 5252
[13] Baniecki J D, Ishii M, Kurihara K, Yamanaka K, Yano T, Shinozaki K 2008 Phys. Rev. B 78 195415
[14] Lin F, Wang S, Zheng F, Zhou G, Wu J, Gu B L, Duan W. 2009 Phys. Rev. B 79 035311
[15] Lin F, Zheng F W, Ouyang F P 2009 Acta Phys. Sin. 58 S193 (in Chinese) [林 峰、郑法伟、欧阳方平2009 58 S193]
[16] Li Q, Fang G H, Xiong W P, Zhang Y 2010 Acta Phys. Sin. 59 4170 (in Chinese) [李 琦、范广涵、熊伟平、章 勇 2010 59 4170]
[17] Gao P, Wu J, Liu Q J, Zhou W F 2010 Chin. Phys. B 19 087103.
[18] Zhang X J, Gao P, Liu Q J 2010 Acta Phys. Sin. 59 4930 (in Chinese) [张学军、高 攀、柳清菊 2010 59 4930]
[19] Graciani J, Nambu A, Evans J, Rodriguez J A, Sanz J F 2008 J. Am. Chem. Soc. 130 12056.
[20] Payne M C, Teter M P, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045.
[21] Perdew J P 1991 Physica B 172 1
[22] Perdew J P, Wang Y 1992 Phys. Rev. B 46 12947
[23] Langreth D C, Perdew J P 1980 Phys. Rev. B 21 5469
[24] Perdew J P, Wang Y 1986 Phys. Rev. B 33 8800
[25] Vanderbilt D 1990 Phys. Rev. B 41 7892
[26] Lin J S, Qteish A, Payne M C, Heine V 1993 Phys. Rev. B 47 4174
[27] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[28] Teter M P, Payne P C, Allan D C 1989 Phys. Rev. B 40 12255
[29] Pulay P 1969 Mol. Phys. 17 197
[30] Heifets E, Eglitis R I, Kotomin E A, Maier J, Borstel G 2001 Phys. Rev. B 64 235417
[31] Goniakowski J 1998 Phys. Rev. B 58 1189
[32] Asthagiri A, Sholl D S 2002 J. Chem. Phys. 116 9914
[33] Winkler B, Pickard C J, Segall M D, Milman V 2001 Phys. Rev. B 63 214103
[34] Yang Z, Wu R, Zhang Q, Goodman D W 2002 Phys. Rev. B 65 155407
[35] Chrétien S, Metiu H 2007 J. Chem. Phys. 127 244708
[36] Frondelius P, H?kkinen H, Honkala K 2007 New J. Phys. 9 399
[37] Shkabko A, Aguirre M H, Marozau I, Lippert T, Weidenkaff A 2009 Appl. Phys. Lett. 94 212102
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