Inuence of Pb adatom on adsorption of oxygen molecules on Pb(111) surface: A first-principles study

Chinese Physics B

Volumn 19, Issue 10, 2010, Pages

  Yang, Yu ^a  

^a INSTITUTE OF APPLIED PHYSICS AND COMPUTATIONAL MATHEMATICS   (China)

Author keywords

Adsorption; First principles; Oxygen; Pb adatom

Indexed keywords

ADSORBED OXYGEN; ADSORPTION ENERGIES; ADSORPTION STATE; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; OXYGEN MOLECULE; PB ADATOM;

ADATOMS; LEAD OXIDE; LIGHT POLARIZATION; MOLECULES; OXYGEN; POINT DEFECTS;

GAS ADSORPTION;

EID: 78649436953     PISSN: 16741056     EISSN: None     Source Type: Journal    
DOI: 10.1088/1674-1056/19/10/108201     Document Type: Article

References (34)

1. Darling G and Holloway S 1995 Rep. Prog. Phys. 58 1595
2. Li Y F, Yang Y, Sun B, Song H Z, Wei Y H and Zhang P 2010 Chin. Phys. B 19 058201
3. Henrich V E and Cox P A 1994 The Surface Science of Metal Oxides (Cambridge: Cambridge University Press)
4. Deng H Q, Hu W Y, Li W X and Zeng Z H 2006 Acta Phys. Sin. 55 3157 (in Chinese)
5. Chen Z G, Huang Z G, Wu Q Y, Xu G G and Zhang J M 2009 Acta Phys. Sin. 58 1924 (in Chinese)
6. Thürmer K, Reutt-Robey J E and Williams E D 2001 Phys. Rev. Lett. 87 186102
7. Upton M H, Wei C M, Chou M Y, Miller T and Chiang T C 2004 Phys. Rev. Lett. 93 026802
8. Lin H Y, Chiu Y P, Huang L W, Chen Y W, Fu T Y, Chang C S and Tsong T T 2005 Phys. Rev. Lett. 94 136101
9. Feibelman P J 2000 Phys. Rev. B 62 17020
10. Wei C M and Chou M Y 2002 Phys. Rev. B 66 233408
11. Milun M, Pervan P and Woodruff D P 2002 Rep. Prog. Phys. 65 99
12. Menzel A, Kammler M, Conrad E H, Yeh V, Hupalo M and Tringides M C 2003 Phys. Rev. B 67 165314
13. Thürmer K, Williams E and Robey J R 2002 Science 297 2033
14. Ma X C, Jiang P, Qi Y, Jia J F, Yang Y, Duan W H, Li W X, Bao X H, Zhang S B and Xue Q K 2007 Proc. Nat. Acad. Sci. USA 104 9204
15. Jiang C S, Li S C, Yu H B, Eom D, Wang X D, Ebert P, Jia J F, Xue Q K and Shih C K 2004 Phys. Rev. Lett. 92 106104
16. Chan T L, Wang C Z, Hupalo M, Tringides M C and Ho K M 2006 Phys. Rev. Lett. 96 226102
17. Campbell C T 1997 Surf. Sci. Rep. 27 1
18. Henry C R 1998 Surf. Sci. Rep. 31 235
19. Cao J X and Lu Z H 2008 Chin. Phys. B 17 3336
20. Batzill M, Beck D E and Koela B E 2001 Appl. Phys. Lett. 78 2766
21. Schoiswohl J, Kresse G, Surnev S, Sock M, Ramsey M G and Netzer F P 2004 Phys. Rev. Lett. 92 206103
22. Schoiswohl J, Surnev S, Sock M, Ramsey M G, Kresse G and Netzer F P 2004 Angew. Chem. Int. Ed. 43 5546
23. Song Z, Hrbek J and Osgood R 2005 Nano Lett. 5 1327
24. Arribas E F, Biener J, Friend C M and Madix R J 2005 Surf. Sci. 591 1
25. Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169 and references therein
26. Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
27. Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
28. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
29. Wyckoff R W G 1965 Crystal Structures (New York: Wiley-Interscience)
30. Huber K P and Herzberg G 1979 Constants of Diatomic Molecules (New York: Van Nostrand)
31. Yang Y, Zhou G, Wu J, Duan W H, Xue Q K, Gu B L, Jiang P, Ma X C and Zhang S B 2008 J. Chem. Phys. 128 164705
32. Electron localization function (ELF) ranges from 0 and 1. In a structural complex, it provides a good description of the polycentric bonding as a function of the real-space coordinates. Generally speaking, a higher ELF implies a lower Pauli kinetic energy, which corresponds to having localized covalent bonds or lone electron pairs (ELF = 1 would correspond to a perfect localization). For more details, see Becke A D and and Edgecombe K E 1990 J. Chem. Phys. 92 5397
33. Noury S, Colonna F, Savin A and Silvi B 1998 J. Mol. Struct. 450 59
34. Nørskov J K 1993 Rep. Prog. Phys. 53 1253