Assessment methods for embedding schemes - Ceria as an example

Surface Science

Volumn 603, Issue 23, 2009, Pages 3329-3338

  Müller, Carsten ^a   Hermansson, Kersti ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

Carbon dioxide; Ceria; Embedded cluster; Embedding quality; Embedding scheme; Physisorption

Indexed keywords

ASSESSMENT METHODS; CERIA; CLUSTER MODELS; CLUSTER SIZES; ELECTRON DENSITIES; ELECTROSTATIC POTENTIALS; EMBEDDED CLUSTER; EMBEDDED CLUSTERS; EMBEDDING QUALITY; EMBEDDING SCHEME; IONIC SURFACES; QUALITY ASSESSMENT; SLAB MODEL; SURFACE CLUSTERS;

CARBON CLUSTERS; CARBON DIOXIDE; CERIUM COMPOUNDS; PHYSISORPTION; STOICHIOMETRY;

QUALITY CONTROL;

EID: 70449130565     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2009.08.020     Document Type: Article

References (53)

1. Shluger A.L., Kotomin E.A., and Kantorovich L.N. J. Phys. C 19 (1986) 4183
2. Shluger A.L., and Gale J.D. Phys. Rev. B 54 (1996) 962
3. Sushko P.V., Shluger A.L., and Catlow C.R.A. Surf. Sci. 450 (2000) 153
4. Sushko P.V., Gavartin J.L., and Shluger A.L. J. Phys. Chem. B 106 (2002) 2269
5. Sulimov V.B., Sushko P.V., Edwards A.H., Shluger A.L., and Stoneham A.M. Phys. Rev. B 66 (2002) 024108
6. Müller C., Freysoldt C., Baudin M., and Hermansson K. Chem. Phys. 318 (2005) 180
7. Herschend B., Baudin M., and Hermansson K. J. Chem. Phys. 120 (2004) 4939
8. Tasker P. Philos. Mag. A 39 (1979) 119
9. Watson R.E. Phys. Rev. 111 (1958) 1108
10. Almlöf J., Lindgren J., and Tegenfeldt J. J. Mol. Struct. 14 (1972) 427
11. Hermansson K., and Lunell S. Acta Cryst. B 38 (1982) 2563
12. Bacalis N.C., and Kunz A.B. Phys. Rev. B 32 (1985) 4857
13. Grimes R.W., Catlow C.R.A., and Stoneham A.M. J. Phys. Condens. Matter 1 (1989) 7367
14. Børve K.J., and Pettersson L.G.M. J. Phys. Chem. 95 (1991) 7401
15. Pacchioni G., Minerva T., and Bagus P.S. Surf. Sci. 275 (1992) 450
16. Neyman K.M., and Rösch N. Surf. Sci. 297 (1993) 223
17. Stefanovich E.V., and Truong T.N. J. Phys. Chem. B 102 (1998) 3018
18. Harding J.H., Harker A.H., Keegstra P.B., Randey R., Vail J.M., and Woodward C. Physica B 131 (1985) 151
19. Mott N.F., and Littleton M.J. Trans. Faraday Soc. 34 (1938) 485
20. Vail J.M., Harker A.H., Harding J.H., and Saul P. J. Phys. C 17 (1984) 3401
21. Donnerberg H., and Bartram R.H. J. Phys. Condens. Matter 8 (1996) 1687
22. Eichler U., Kölmel C.M., and Sauer J. J. Comput. Chem. 18 (1996) 463
23. Watson G.W., Kelsey E.T., and Parker S.C. Philos. Mag. A 79 (1999) 527
24. Nasluzov V.A., Rivanenkov V.V., Gordienko A.B., Neyman K.M., Birkenheuer U., and Rösch N. J. Chem. Phys. 115 (2001) 8157
25. French S.A., Sokol A.A., Bromley S.T., Catlow C.R.A., Rogers S.C., King F., and Sherwood P. Angew. Chem. 113 (2001) 4569
26. Krijn M.P.C.M., and Feil D. J. Chem. Phys. 89 (1988) 4199
27. Orlando R., Dovesi R., Roetti C., and Saunders V.R. Chem. Phys. Lett. 228 (1994) 225
28. Kaplan I.G., Soullard J., Hernandez-Cobos J., and Pandey R. J. Phys. Condens. Matter 11 (1999) 1049
29. Huzinaga S., Seijo L., Barandiaran Z., and Klobukowski M. J. Chem. Phys. 86 (1987) 2132
30. Pisani C., Corà F., Nada R., and Orlando R. Comput. Phys. Commun. 82 (1994) 139
31. Kunz A.B., and Klein D.L. Phys. Rev. B 17 (1978) 4614
32. Mejias J.A., and Sanz J.F. J. Chem. Phys. 102 (1994) 327
33. Shidlovskaya E.K. Latv. J. Phys. Tech. Sci. N4 (1996) 57
34. Bredow T., Geudtner G., and Jug K. J. Comput. Chem. 22 (2001) 89
35. Andriotis A.N. J. Phys. Condens. Matter 2 (1990) 1021
36. Shukla A., Dolg M., Stoll H., and Fulde P. Chem. Phys. Lett. 262 (1996) 213
37. Pelmenschikov A.G., Morosi G., Gamba A., and Coluccia S. J. Phys. Chem. 99 (1995) 15018
38. Pascual J.L., and Pettersson L.G.M. Chem. Phys. Lett. 270 (1997) 351
39. Ferrari A.M., and Pacchioni G. Int. J. Quantum Chem. 58 (1996) 241
40. Florez E., Fuentealba P., and Mondragón F. Catal. Today 133-135 (2008) 216
41. Cundari T., and Stevens W.J. J. Chem. Phys. 98 (1993) 5555
42. Gennard S., Corà F., and Catlow C.R.A. J. Phys. Chem. B 103 (1999) 10158
43. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007
44. Boys S.F., and Bernardi F. Mol. Phys. 19 (1970) 553
45. Vosko S.H., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200
46. R. Dovesi, V.R. Saunders, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N.M. Harrison, I.J. Bush, et al., Crystal'06 User's Manual, University of Torino, Torino, 2006.
47. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, et al., Gaussian'03, Revision C.02, Gaussian Inc., Wallingford, CT, 2004.
48. Ross R., Gayen S., and Ermler W. J. Chem. Phys. 100 (1994) 8145
49. Ewald P.P. Ann. Phys. 64 (1921) 253
50. Evjen H.M. Phys. Rev. B&C 39 (1932) 675
51. Colbourn E.A. Surf. Sci. Rep. 15 (1992) 281
52. Melle-Franco M., and Pacchioni G. Surf. Sci. 461 (2000) 54
53. Pykavy M., Staemmler V., Seiferth O., and Freund H.-J. Surf. Sci. 479 (2001) 11