Periodic density functional theory study of Pt (111): Surface features of slabs of different thicknesses

Journal of Physics Condensed Matter

Volumn 11, Issue 39, 1999, Pages 7463-7480

  Kokalj, Anton ^a   Causà, Mauro ^b  

^a JO EF STEFAN INSTITUTE   (Slovenia)

^b UNIVERSITY OF TURIN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0011016046     PISSN: 09538984     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-8984/11/39/304     Document Type: Article

References (75)

1. Taylor K C 1993 Catal. Rev. Sci. Eng. 35 457
2. Shelef M and Graham G W 1994 Catal. Rev. Sci. Eng. 36 443
3. Zhdanov V P and Kasemo B 1997 Surf. Sci. Rep. 29 31
4. Somorjai G A 1994 Introduction to Surface Chemistry and Catalysis (New York: Wiley) ch 7
5. Tapilin V M, Zemlyanov D Y, Smirnov M Y and Gorodelskii V V 1994 Surf. Sci. 310 155
6. Kesmodel L L, Stair C P and Somorjai G A 1977 Surf. Sci. 63 342
7. Adams D L, Nielsen H B and Van Hove M A 1979 Phys. Rev. B 20 4789
8. Materer N, Barbieri A, Gardin D, Starke U, Batteas J D, Van Hove M A and Somorjai G A 1994 Surf. Sci. 303 319
9. Materer N, Starke U, Barbieri A. Döll R, Heinz K, Van Hove M A and Somorjai G A 1995 Surf. Sci. 325 207
10. Bogh E and Stensgaard I 1978 Phys. Lett. A 65 357
11. Davies J A, Jackson D P, Norton P R, Posner D E and Unertl W N 1980 Solid State Commun. 34 41
12. van der Veen J F, Smeenk R C, Tromp R M and Saris F W 1979 Surf. Sci. 79 219
13. Chan A W E, Hoffmann R and Ho W 1992 Langmuir 8 1111
14. Tamura E and Feder R 1989 Solid State Commun. 70 205
15. Benesh G A, Liyanage L S and Pinglet J C 1990 J. Phys.: Condens. Matter 2 9065
16. Tsai M H and Hass K C 1995 Phys. Rev. B 51 14616
17. Ning T, Yu Q and Ye Y 1988 Surf. Sci. 206 L857
18. Majerus J, Castellani N J and Légaré P 1994 Surf. Sci. 311 L661
19. Smith J R, Perry T, Banerjea A, Ferrante J and Bozzolo G 1991 Phys. Rev. B 44 6444
20. Rodríguez A M. Bozzolo G and Ferrante J 1993 Surf. Sci. 289 100
21. Needs R J, Godfrey M J and Mansfield M 1991 Surf. Sci. 242 215
22. Feibelman P J 1997 Phys. Rev. B 56 2175
23. Dovesi R, Saunders V R, Roetti C, Causà M, Harrison N M, Orlando R and Aprà E 1996 CRYSTAL95 - User's Manual University of Torino
24. Stevens W J, Krauss M, Bash H and Jansien P G 1992 Can. J. Chem. 70 612
25. The results obtained using the RECP of Stevens et al [24] without the f-projection term were not published, but the calculations were performed in conjunction with our previous cluster study: Kokalj A, Lesar A and Hodošček M 1997 Chem. Phys. Lett. 268 43
26. Feibelman P J 1995 Phys. Rev. B 51 17687
27. Feibelman P J, Esch S and Michely T 1996 Phys. Rev. Lett. 77 2257
28. Feibelman P J 1997 Phys. Rev. B 56 10532
29. Dovesi R, Pisani C, Ricca F and Roetti C 1982 Phys. Rev. B 25 3731
30. Dovesi R, Fenero E, Pisani C and Roetti C 1983 Z. Phys. B 51 195
31. Dovesi R, Pisani C and Roetti C 1983 Cazz, Chim. It. 113 313
32. Moruzzi V L, Janak J F and Williams A R 1978 Calculated Electronic Properties of Metals (New York: Pergamon) p 13
33. Pulay P 1980 Chem. Phys. Lett. 73 393
34. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
35. Gilat G and Raubenheimer L J 1996 Phys. Rev. 144 390
36. Dirac P A M 1930 Proc. Camb. Phil. Soc. 26 376
37. Vosko S H, Wilk L and Nusair M 1980 Can. J. Phys. 58 1200
38. Becke A D 1988 Phys. Rev. A 38 3098
39. Perdew J P and Wang Y 1986 Phys. Rev. B 33 8800 Perdew J P and Wang Y 1989 Phys. Rev. B 40 3399 Perdew J P and Wang Y 1992 Phys. Rev. B 45 13 244
40. Perdew J P and Wang Y 1986 Phys. Rev. B 33 8800 Perdew J P and Wang Y 1989 Phys. Rev. B 40 3399 Perdew J P and Wang Y 1992 Phys. Rev. B 45 13 244
41. Perdew J P and Wang Y 1986 Phys. Rev. B 33 8800 Perdew J P and Wang Y 1989 Phys. Rev. B 40 3399 Perdew J P and Wang Y 1992 Phys. Rev. B 45 13 244
42. Causà M and Zupan A 1994 Chem. Phys. Lett. 220 145
43. Andersen O K 1970 Phys. Rev. B 4 883
44. Smith N V 1974 Phys. Rev. B 9 1365
45. MacDonald A H, Damms J M, Vosko S H and Koelling D D 1981 Phys. Rev. B 23 6377
46. Elsässer C, Takeuchi N, Ho K M, Chan C T, Braun P and Fähnle M 1990 J. Phys. : Condens. Matter 2 4371
47. See references in: Ahuja R, Solanki A K and Auluck S 1991 Phys. Status Solidi b 168 509
48. See for example reference [50] and references cited in reference [64].
49. Lee C, Yang W and Parr R G 1988 Phys. Rev. B 37 785
50. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Perdew J P, Burke K and Ernzerhof M 1997 Phys. Rev. Lett. 78 1396
51. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Perdew J P, Burke K and Ernzerhof M 1997 Phys. Rev. Lett. 78 1396
52. Roothaan C C J 1960 Rev. Mod. Phys. 32 179
53. Aschroft N W and Mermin N D 1976 Solid State Physics (Philadelphia, PA: Saunders)
54. Boys S F and Bernardi F 1970 Mol. Phys. 19 553
55. Wyckoff R W G 1963 Crystal Structures 2nd edn (New York: Interscience)
56. Kittel C 1986 Introduction to Solid State Theory 6th edn (New York: Wiley) pp 55-7
57. Blaha P, Schwarz K and Luitz J 1999-4 Full Potential Linearized Augmented Plane Wave Package for Calculating Crystal Properties Karlheinz Schwarz, Technical University of Vienna (ISBN 3-9501031 -0-4) This is an improved and updated Unix version of the original copyrighted WIEN code, which was published by Blaha P, Schwarz K, Sorantin P and Trickey S B 1990 Comput. Phys. Commun. 59 399
58. Blaha P, Schwarz K and Luitz J 1999-4 Full Potential Linearized Augmented Plane Wave Package for Calculating Crystal Properties Karlheinz Schwarz, Technical University of Vienna (ISBN 3-9501031 -0-4) This is an improved and updated Unix version of the original copyrighted WIEN code, which was published by Blaha P, Schwarz K, Sorantin P and Trickey S B 1990 Comput. Phys. Commun. 59 399
59. The three-dimensional plots in this paper were produced by the XCry SDen graphical package; Kokalj A 1999 J. Mol. Graphics Modell. submitted Kokalj A and Causà M 1999 J. Comput.-Aided Mol. Design submitted
60. The three-dimensional plots in this paper were produced by the XCry SDen graphical package; Kokalj A 1999 J. Mol. Graphics Modell. submitted Kokalj A and Causà M 1999 J. Comput.-Aided Mol. Design submitted
61. Boettger J C 1994 Phys. Rev. B 49 16798
62. Boettger J C, Birkenheuer, Rösch N and Trickey S B 1994 Int. J. Quantum Chem.: Quantum Chem. Symp. 28 675
63. Ogletree D F, Van Hove M A and Somorjai G A 1986 Surf. Sci. 173 351
64. Loffreda D, Simon D and Sautet P 1998 J. Chem. Phys. 108 6447
65. Pisani C 1996 Quantum-Mechanical ab initio Calculation of the Properties of Crystalline Materials ed C Pisani (Berlin: Springer) ch 13, pp 227-44
66. Methfessel M, Hennig D and Scheffler M 1992Phys. Rev. B 46 4816
67. Tyson W R and Miller W A 1997 Surf. Sci. 62 267
68. Citrin P H and Wertheim G K 1982 Phys. Rev. B 27 3176
69. Beatzold R C 1990 Theoretical Aspects of Heterogeneous Catalysis ed J B Moffat (Princeton, NJ: Van Nostrand-Reinhold)ch 11, pp 458-505
70. Alden M, Skriver H L and Johansson B 1993 Phys. Rev. Lett. 71 2449
71. Alden M, Abrikosov A I, Johansson B, Rosengaard N M and Skriver H L 1994 Phys. Rev. B 50 5131
72. Methfessel M, Hennig D and Scheffler M 1993 Surf. Sci. 287/288 785
73. Desjonquères M C, Spanjaard D, Lassailly Y and Guilliot C 1980 Solid State Commun. 34 807
74. Dückers K, Bonzel H P and Wesner D A 1986 Surf. Sci. 166 141
75. Kokalj A, Lesar A, Hodošček M and Causà M 1999 J. Phys. Chem. B 103 7222