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The absorption of NO on the Pt (111) surface is investigated based on the density functional theory and the periodic slab model. The absorption structure is analyzed through scanning tunneling microscopy (STM) image. The calculated Pt-NO stretching vibration (2) frequency is almost unchanged, and the frequencies of blocked translation (3, 4) and blocked rotation (5, 6) are completely degenerate. The dissociation processes of NO on Pt (111) surface are discussed in detail using the CI-NEB method. The results show that the dissociation of NO on Pt (111) surface is difficult and it must overcome 2.29 eV energy barrier to achieve it.
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Keywords:
- dissociation /
- absorption /
- density functional theory
[1] Ibach H, Lehwald S 1978 Surf. Sci. 76 1
[2] Hayden B E 1983 Surf. Sci. 131 419
[3] Ranke W 1989 Surf. Sci. 209 57
[4] Ge Q, King D A 1998 Chem. Phys. Lett. 285 15
[5] Gland J L, Sexton B A 1980 Surf. Sci. 94 355
[6] Materer N, Barbieri A, Gardin D, Starke U, Batteas J D, VanHove M A, Somorjai G A 1994 Surf. Sci. 303 319
[7] Yao R, Wang F H, Zhou Y S 2009 Acta Phys. Sin. 58 S176 (in Chinese) [姚蕊, 王福合, 周云松 2009 物理学报 58 S176]
[8] David T, Francise N 2010 Phys. Rev. B 81 174108
[9] Yao H Y, Gu X, Ji M, Zhang D E, Gong X G 2006 Acta Phys. Sin. 55 6042 (in Chinese) [姚红英, 顾晓, 季敏, 张笛儿, 龚新高 2006 物理学报 55 6042]
[10] Huang G Y, Wang C Y, Wang J T 2010 Chin. Phys. B 19 13101
[11] Heinola K, Ahlgren T, Nordlund K, Keinonen J 2010 Phys. Rev. B 82 094102
[12] 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 物理学报 58 S193]
[13] Perdew J P, Chevary J A, Voso S H 1992 Phys. Rev. B 46 6671
[14] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[15] Gonze X, Beuken J M, Caracas R 2002 Computational Materials Science 25 478
[16] Matsumoto M, Tatsumi N, Fukutani K, Okano T 2002 Surf. Sci. 513 485
[17] Zeng Z H 2006 MS Thesis (Changsha: Hunan University) (in Chinese) [曾振华 2006 硕士学位论文 (长沙: 湖南大学)]
[18] Tersoff J, Hamann D R 1983 Phys. Rev. Lett. 50 1998
[19] Matsumoto M, Fukutani K, Okano T, Miyake K, Shigekawa H, Kato H, Okuyama H, Kawai M 2000 Surf. Sci. 454 101
[20] Xiang H Y 2004 Ph. D. Dissertation (Chengdu: Sichuan University) (in Chinese) [肖海燕 2004 博士学位论文 (成都: 四川大学)]
[21] Gajdos M, Hafner J, Eichler A 2006 J. Phys.: Condens. Matter. 18 13
[22] Nakamoto K 1986 Infrared and Raman Spectra of Inorganic and Coordination Compounds (New York: Wiley) p283
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[1] Ibach H, Lehwald S 1978 Surf. Sci. 76 1
[2] Hayden B E 1983 Surf. Sci. 131 419
[3] Ranke W 1989 Surf. Sci. 209 57
[4] Ge Q, King D A 1998 Chem. Phys. Lett. 285 15
[5] Gland J L, Sexton B A 1980 Surf. Sci. 94 355
[6] Materer N, Barbieri A, Gardin D, Starke U, Batteas J D, VanHove M A, Somorjai G A 1994 Surf. Sci. 303 319
[7] Yao R, Wang F H, Zhou Y S 2009 Acta Phys. Sin. 58 S176 (in Chinese) [姚蕊, 王福合, 周云松 2009 物理学报 58 S176]
[8] David T, Francise N 2010 Phys. Rev. B 81 174108
[9] Yao H Y, Gu X, Ji M, Zhang D E, Gong X G 2006 Acta Phys. Sin. 55 6042 (in Chinese) [姚红英, 顾晓, 季敏, 张笛儿, 龚新高 2006 物理学报 55 6042]
[10] Huang G Y, Wang C Y, Wang J T 2010 Chin. Phys. B 19 13101
[11] Heinola K, Ahlgren T, Nordlund K, Keinonen J 2010 Phys. Rev. B 82 094102
[12] 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 物理学报 58 S193]
[13] Perdew J P, Chevary J A, Voso S H 1992 Phys. Rev. B 46 6671
[14] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[15] Gonze X, Beuken J M, Caracas R 2002 Computational Materials Science 25 478
[16] Matsumoto M, Tatsumi N, Fukutani K, Okano T 2002 Surf. Sci. 513 485
[17] Zeng Z H 2006 MS Thesis (Changsha: Hunan University) (in Chinese) [曾振华 2006 硕士学位论文 (长沙: 湖南大学)]
[18] Tersoff J, Hamann D R 1983 Phys. Rev. Lett. 50 1998
[19] Matsumoto M, Fukutani K, Okano T, Miyake K, Shigekawa H, Kato H, Okuyama H, Kawai M 2000 Surf. Sci. 454 101
[20] Xiang H Y 2004 Ph. D. Dissertation (Chengdu: Sichuan University) (in Chinese) [肖海燕 2004 博士学位论文 (成都: 四川大学)]
[21] Gajdos M, Hafner J, Eichler A 2006 J. Phys.: Condens. Matter. 18 13
[22] Nakamoto K 1986 Infrared and Raman Spectra of Inorganic and Coordination Compounds (New York: Wiley) p283
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