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Journal of Chemical Physics

Volumn 116, Issue 4, 2002, Pages 1684-1691

Surface model and exchange-correlation functional effects on the description of Pd/α-Al2O3(0001)

(6) Gomes, J R B a Illas, F a Cruz Hernandez N b Sanz, J F b Wander, A c Harrison, N M d

a UNIVERSITY OF BARCELONA (Spain)

b UNIVERSITY OF SEVILLE (Spain)

c DARESBURY LABORATORY (United Kingdom)

d IMPERIAL COLLEGE LONDON (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINA; APPROXIMATION THEORY; COMPUTER SIMULATION; ELECTRON ABSORPTION; ELECTRON TRANSPORT PROPERTIES; INTERFACES (MATERIALS); PALLADIUM; PHASE TRANSITIONS; PROBABILITY DENSITY FUNCTION; RELAXATION PROCESSES;

EXCHANGE CORRELATION FUNCTIONAL EFFECTS; GENERALIZED GRADIENT APPROXIMATION; KOHN-SHAM EQUATIONS; STRUCTURAL PROPERTIES; SURFACE RELAXATION;

SURFACE PHENOMENA;

EID: 0037154413 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.1429642 Document Type: Article

Times cited : (54)

References (49)

1
- 0031643747
- (1998) Surf. Sci. Rep. , vol.31 , pp. 231
- Henry, C.R.¹

2
- 0002012947
- (1997) Surf. Sci. Rep. , vol.27 , pp. 3
- Campbell, C.T.¹

3
- 0008353149
- Advances in Chemistry Series; edited by L. V. Interrante, L. A. Casper and A. B. Ellis
- (1992) Materials Chemistry, an Emerging Discipline , vol.245 , pp. 301
- Gates, B.C.¹

4
- 0033521388
- (1999) Surf. Sci. , vol.419 , pp. 216
- Gillet, E.¹ El Yakhloufi, M.H.² Disalvo, J.-P.³ Ben Abdelouahab, F.⁴

5
- 0001360172
- (2000) Surf. Sci. , vol.460
- Pang, C.L.¹ Raza, H.² Haycock, S.A.³ Thornton, G.⁴

6
- 0001811760
- edited by R. M. Lambert and G. Pacchioni, NATO ASI Series, Series E: Applied Sciences (Kluwer Academic, Dordrecht)
- (1997) Chemisorption and Reactivity on Supported Clusters and Thin Films: Towards an Understanding of Microscopic Processes in Catalysis , vol.331 , pp. 27
- Rainer, D.R.¹ Goodman, D.W.²

7
- 0002808504
- edited by R. M. Lambert and G. Pacchioni, NATO ASI Series, Series E: Applied Sciences (Kluwer Academic, Dordrecht)
- (1997) Chemisorption and Reactivity on Supported Clusters and Thin Films: Towards an Understanding of Microscopic Processes in Catalysis , vol.331 , pp. 61
- Bäumer, M.¹ Libuda, J.² Freund, H.-J.³

8
- 0030960825
- (1997) Angew. Chem. Int. Ed. Engl. , vol.36 , pp. 452
- Freund, H.-J.¹

9
- 0002911497
- (1999) Phys. Rev. Lett. , vol.82 , pp. 799
- Verdozzi, C.¹ Jennison, D.R.² Schultz, P.A.³ Sears, M.P.⁴

10
- 14844354439
- (2000) Phys. Rev. B , vol.61 , pp. 16883
- Zhang, W.¹ Smith, J.R.²

11
- 0034339392
- (2000) Phys. Status Solidi B , vol.217 , pp. 377
- Tepesch, P.D.¹ Quong, A.A.²

12
- 9644301655
- (2000) Phys. Rev. Lett. , vol.84 , pp. 3650
- Wang, X.G.¹ Chaka, A.² Scheffler, M.³

13
- 0002544928
- (1998) Surf. Sci. Rep. , vol.32 , pp. 5
- Renaud, G.¹

15
- 4243444434
- (unpublished)
- Phys. Rev. B
- Gomes, J.R.B.¹ Illas, F.² Hernández, N.C.³ Márquez, A.⁴ Sanz, J.F.⁵

18
- 0031998768
- (1998) J. Phys. Chem. , vol.102 , pp. 1430
- Lopez, N.¹ Illas, F.²

19
- 0000567185
- (1999) J. Chem. Phys. , vol.110 , pp. 4873
- Lopez, N.¹ Illas, F.² Rösch, N.³ Pacchioni, G.⁴

20
- 0001518704
- (1987) J. Chem. Phys. , vol.86 , pp. 3549
- Winter, N.W.¹ Pitzer, R.M.² Temple, D.K.³

21
- 11644325977
- (1994) J. Chem. Phys. , vol.101 , pp. 10134
- Fernández-García, M.¹ Conesa, J.C.² Bagus, P.S.³ Rubio, J.⁴ Illas, F.⁵

22
- 0030130231
- (1996) Surf. Sci. , vol.349 , pp. 207
- Fernández-Garcia, M.¹ Conesa, J.C.² Illas, F.³

23
- 0033873565
- (2000) Surf. Sci. , vol.445 , pp. 448
- Baxter, R.¹ Reinhardt, P.² López, N.³ Illas, F.⁴

24
- 0033705570
- (2000) Surf. Sci. , vol.458 , pp. 25
- Wander, A.¹ Searle, B.² Harrison, N.M.³

25
- 0001500268
- (2001) Chem. Phys. Lett. , vol.341 , pp. 412
- Gomes, J.R.B.¹ Moreira, I.D.P.R.² Reinhardt, P.³ Wander, A.⁴ Searle, B.⁵ Harrison, N.M.⁶ Illas, F.⁷

26
- 33745770836
- (1985) J. Chem. Phys. , vol.82 , pp. 270
- Hay, P.J.¹ Wadt, W.R.²

27
- 0004133516
- Gaussian, Inc., Pittsburgh, PA
- (1998) GAUSSIAN 98, Revision A.6
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³

28
- 33645898818
- (1992) Phys. Rev. B , vol.45 , pp. 13244
- Perdew, J.P.¹ Wang, Y.²

29
- 23244460838
- (1992) Phys. Rev. B , vol.46 , pp. 6671
- Perdew, J.P.¹ Chevary, J.A.² Vosko, S.H.³ Jackson, K.A.⁴ Pederson, M.R.⁵ Singh, D.J.⁶ Fiolhais, C.⁷

30
- 0000189651
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

31
- 4243553426
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

32
- 0345491105
- (1980) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

33
- 4243444433
- (1975) Theor. Chim. Acta , vol.37-53
- Colle, R.¹ Salvetti, O.²

34
- 36749105533
- (1993) J. Chem. Phys. , vol.79 , pp. 1404
- Colle, R.¹ Salvetti, O.²

35
- 33751158334
- (1994) J. Phys. Chem. , vol.98 , pp. 12899
- Ricca, A.¹ Bauschlicher, C.W.²

36
- 0343036555
- (1995) J. Chem. Phys. , vol.102 , pp. 8023
- Russo, T.V.¹ Martin, R.L.² Hay, P.J.³

37
- 0030986743
- (1997) J. Am. Chem. Soc. , vol.119 , pp. 3103
- Siegbahn, P.E.M.¹ Crabtree, R.H.²

38
- 0003599949
- (University of Torino, Torino)
- (1998) CRYSTAL 98 User's Manual
- Saunders, V.R.¹ Dovesi, R.² Roetti, C.³ Causà, M.⁴ Harrison, N.M.⁵ Orlando, R.⁶ Zicovich-Wilson, C.M.⁷

39
- 12844286241
- (1993) Phys. Rev. B , vol.47 , pp. 558
- Kresse, G.¹ Hafner, J.²

40
- 0030190741
- (1996) Comput. Mater. Sci. , vol.6 , pp. 15
- Kresse, G.¹ Furthmüller, J.²

41
- 2442537377
- (1996) Phys. Rev. B , vol.54 , pp. 11169
- Kresse, G.¹ Furthmüller, J.²

42
- 0008306181
- note

43
- 20544463457
- (1990) Phys. Rev. B , vol.41 , pp. 7892
- Vanderbilt, D.¹

44
- 0000216001
- (1980) Can. J. Phys. , vol.58 , pp. 1200
- Vosko, S.H.¹ Wilk, L.² Nusair, M.³

45
- 0000398261
- (1998) J. Chem. Phys. , vol.108 , pp. 2519
- Illas, F.¹ Martin, R.L.²

46
- 0042106860
- (1997) Phys. Rev. Lett. , vol.79 , pp. 1539
- Martin, R.L.¹ Illas, F.²

47
- 0008351441
- (1994) J. Phys.: Condens. Matter , vol.6 , pp. 8254
- Kresse, G.¹ Hafner, J.²

48
- 0001672395
- The surface chemical bond
- edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner (Wiley, Chichester, UK)
- (1998) Encyclopedia of Computational Chemistry , vol.4 , pp. 2870
- Bagus, P.S.¹ Illas, F.²

49
- 0030287770
- (1996) Surf. Sci. , vol.367 , pp. 221
- Ealet, B.¹ Gillet, E.²

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