Electronic structure calculations of physisorption and chemisorption on oxide glass surfaces

Physical Review B - Condensed Matter and Materials Physics

Volumn 72, Issue 15, 2005, Pages

  Leed, Elam A ^a   Sofo, Jorge O ^a   Pantano, Carlo G ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 29744451558     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.72.155427     Document Type: Article

References (46)

1. P. A. Thiel and T. E. Madey, Surf. Sci. Rep. SSREDI 0167-5729 10.1016/0167-5729(87)90001-X 7, 211 (1987).
2. M. A. Henderson, Surf. Sci. Rep. SSREDI 0167-5729 10.1016/S0167-5729(01) 00020-6 46, 1 (2002).
3. L. V. Woodcock, C. A. Angell, and P. Cheeseman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.433213 65, 1565 (1976).
4. P. H. Poole, P. F. McMillan, and G. H. Wolf, Rev. Mineral. RMINDF 0275-0279 32, 563 (1995).
5. S. H. Garofalini, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.444927 78, 2069 (1983).
6. S. M. Levine and S. H. Garofalini, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.452054 86, 2997 (1987).
7. S. H. Garofalini, J. Non-Cryst. Solids JNCSBJ 0022-3093 10.1016/0022-3093(90)90184-N 120, 1 (1990).
8. B. P. Feuston and S. H. Garofalini, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.346142 68, 4830 (1990).
9. E. A. Leed and C. G. Pantano, J. Non-Cryst. Solids JNCSBJ 0022-3093 10.1016/S0022-3093(03)00361-2 325, 48 (2003).
10. T. Uchino, M. Iwasaki, T. Sakka, and Y. Ogata, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100167a021 95, 5455 (1991).
11. T. Uchino and T. Yoko, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp984139w 103, 1854 (1999).
12. A. L. Almeida, J. B. L. Martins, C. A. Taft, E. Longo, and W. A. Lester, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476964 109, 3671 (1998).
13. V. A. Tikhomirov and K. Jug, J. Phys. Chem. B JPCBFK 1089-5647 104, 7619 (2000).
14. K. Wright, I. H. Hiller, D. J. Vaughan, and M. A. Vincent, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(98)01312-8 299, 527 (1999).
15. E. V. Stefanovich and T. N. Truong, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(98)01295-0 299, 623 (1999).
16. V. Shapovalov, E. V. Stefanovich, and T. N. Truong, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(01)01595-3 498, L103 (2002).
17. V. Shapovalov and T. N. Truong, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp001399g 104, 9859 (2000).
18. J. Ahdjoudj and C. Minot, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(97)00933-3 402, 104 (1998).
19. J. Ahdjoudj, A. Markovits, and C. Minot, Catal. Today CATTEA 0920-5861 10.1016/S0920-5861(98)00489-1 50, 541 (1999).
20. O. Engkvist and A. J. Stone, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(99)00730-X 437, 239 (1999).
21. W. S. Abdel Halim and A. S. Shalabi, Appl. Surf. Sci. ASUSEE 0169-4332 10.1016/S0169-4332(03)00620-2 221, 53 (2004).
22. R. M. Lynden-Bell, L, Delle Site, and A. Alavi, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(01)01669-7 496, L1 (2002).
23. D. Vogtenhuber, R. Podloucky, and J. Redinger, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(97)01083-2 402, 798 (1998).
24. W. Langel, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(01)01606-5 496, 141 (2002).
25. P. J. D. Lindan, N. M. Harrison, and M. J. Gillan, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.80.762 80, 762 (1998).
26. H. Meyer, P. Entel, and J, Hafner, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(01)01136-0 488, 177 (2001).
27. Y. Yan and M. M. Al-Jassim, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2003.08.045 545, 34 (2003).
28. A. G. Pelmenschikov, G. Morosi, and A. Gamba, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp963105q 101, 1178 (1997).
29. A. Pelmenschikov, H. Strandh, L. G. M. Pettersson, and J. Leszczynski, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp994097r 104, 5779 (2000).
30. A. Pelmenschikov, J. Leszczynski, and L. G. M. Pettersson, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp011820g 105, 9528 (2001).
31. T. Uchino, T. Sakka, Y. Ogata, and M. Iwasaki, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100197a031 96, 7308 (1992).
32. T. R. Walsh, M. Wilson, and A. P. Sutton, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1320057 113, 9191 (2000).
33. S. Ispas, M. Benoit, P. Jund, and R. Jullien, J. Non-Cryst. Solids JNCSBJ 0022-3093 307-310, 946 (2002).
34. C. Mishler, W. Kob, and K. Binder, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/S0010-4655(02)00250-3 147, 222 (2002).
35. R. Car and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471 55, 2471 (1985).
36. S. Iarlori, D. Ceresoli, M. Bernasconi, D. Donadio, and M. Parrinello, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp010800b 105, 8007 (2001).
37. D. Ceresoli, M. Bernasconi, S. Iarlori, M. Parrinello, and E. Tosatti, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.84.3887 84, 3887 (2000).
38. P. Masini and M. Bernasconi, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/16/306 14, 4133 (2002).
39. S. Wilke, M. H. Cohen, and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.1560 77, 1560 (1996).
40. R. G. Pearson, Chemical Hardness (Wiley, Weinhein, 1997).
41. V. A. Bakaev and W. A. Steele, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.480317 111, 9803 (1999).
42. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.558 47, R558 (1993).
43. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.49.14251 49, 14251 (1994).
44. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
45. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
46. B. Fubini, Thermochim. Acta THACAS 0040-6031 135, 19 (1988).