Molecular processes on oxide surfaces studied by first-principles calculations

Mineralogical Magazine

Volumn 62, Issue 5, 1998, Pages 669-685

  Gillan, M J ^a   Lindan, P J D ^b   Kantorovich, L N ^c   Bates, S P ^a  

^a KEELE UNIVERSITY   (United Kingdom)

^b DARESBURY LABORATORY   (United Kingdom)

^c UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

Density functional theory; First principles quantum techniques; Molecular processes; Oxide surfaces

Indexed keywords

EXPERIMENTAL MINERALOGY; OXIDE; SURFACE LAYER;

CALCULATIONS; MOLECULES; PHOTODISSOCIATION; SURFACE REACTIONS;

FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES SIMULATIONS; MOLECULAR AND DISSOCIATIVE ADSORPTION; MOLECULAR PROCESS; OXIDE SURFACE; PERIODIC BOUNDARY CONDITIONS; QUANTUM TECHNIQUES; SURFACE CHEMICAL REACTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 0032467184     PISSN: 0026461X     EISSN: None     Source Type: Journal    
DOI: 10.1180/002646198548052     Document Type: Article

References (69)

1. Allen, M. and Tildesley, D. (1987) Computer Simulation of Liquids. Oxford University Press.
2. Andrews, S., Burton, N., Hillier, I., Holender, J. and Gillan, M. (1996) Molecular electronic-structure calculations employing a plane-wave basis - a comparison with Gaussian-basis calculations. Chem. Phys. Lett., 261, 521-6.
3. Bachelet, G., Hamann, D. and Schlüter, M. (1982) Pseudopotentials that work - from H to Pu. Phys. Rev. B, 26, 4199-221.
4. 2(110) by first-principles calculations. Surf. Sci., 385, 386-94.
5. 2(110): a first-principles investigation. Phys. Chem. B, 102, 2017-27.
6. 2 (110). Surf. Sci., in press.
7. Becke, A. (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A, 38, 3098.
8. Car, R. and Parrinello, M. (1985) Unified approach for molecular-dynamics and density-functional theory. Phys. Rev. Lett., 55, 2471-4.
9. Causa, M., Dovesi, R., Pisani, C. and Roetti, C. (1986) Ab-initio Hartree-Fock study of the MgO(001) surface. Surf. Sci., 175, 551-60.
10. 2(110)-(1 × 1) using surface x-ray diffraction. Phys. Rev. Lett., 78, 495-8.
11. Cohen, M. and Heine, V. (1970) Applications of pseudopotentials. Solid State Physics, 24, 37.
12. Colbourn, E., Kendrick, J. and Mackrodt, W. (1983) Defective non-planar surfaces of MgO. Surf. Sci., 126, 550-7.
13. 2(110)-1 × 1 surface. Phys. Rev. B, 38, 2072-83.
14. DeVita, A., Gillan, M., Lin, J., Payne, M., Štich, I. and Clarke, L. (1992) Defect energetics in MgO treated by first-principles methods. Phys. Rev. B, 46, 12964-73.
15. 2/Si (111)-(2 × 1). Phys. Rev. Lett., 71, 1276-9.
16. Fahmi, A., Minot, C., Silvi, B. and Causà, M. (1993) Theoretica analysis of the structures of titanium-dioxide crystals. Phys. Rev. B, 47, 11717.
17. Feynman, R. (1939) The quantum-mechanical calculation of ionic forces. Phys. Rev., 56, 340.
18. Gillan, M. (1991) Simulating matter from scratch. In Proc. NATO ASI on Computer Simulation in Materials Science, Aussois. (M. Mayer and V. Pontikis, eds.) Kluwer, Dordrecht. p. 257.
19. Gillan, M. (1997) The virtual matter laboratory. Contemp. Phys., 38, 115-30.
20. 2 (110) studied by first-principles calculations. Surf. Sci., 350, 145-58.
21. 2. Phys. Rev. B, 53, 957.
22. Guénard, P., Renaud, G., Barbier, A. and Gautier-Soyer, M. (1997) The relaxed surface structure of α-alumina. In Proc. MRS Spring Meeting 1996: Application of Synchrotron Radiation to Materials Science. In press.
23. Hamann, D., Schlüter, M. and Chiang, C. (1979) Norm-conserving pseudopotentials. Phys. Rev. Lett., 43, 1494.
24. Heine, V. (1970) The pseudopotential concept. Solid State Physics, 24, 1.
25. Hellmann, H. (1937) Einführung in die Quantenchemie. Franz Deuticke, Leipzig. p. 61.
26. 2 (110) - the extent of molecular versus dissociative adsorption. Surf. Sci., 355, 151-66.
27. 2 single- crystal surfaces. Langmuir, 12, 5093-8.
28. 2 - atomic geometry, ligand coordination, and the effect of adsorbed hydrogen. Phys. Rev. B, 23, 6280.
29. Hohenberg, P. and Kohn, W. (1964) Density functional theory of the inhomogeneous electron gas. Phys. Rev., 136, 864.
30. Jones, C., Reeve, R., Rigg, R., Segall, R., Smart, R. and Turner, P. (1984) Surface-area and the mechanism of hydroxylation of ionic oxide surfaces. J. Chem. Soc. Faraday Trans. 1, 80, 2609.
31. Jones, R. and Gunnarsson, O. (1989) The density functional formalism, its applications and prospects. Rev. Mod. Phys, 61, 689.
32. 2O dissociation on CaO (001). Surf. Sci., 376, 169-76.
33. Kantorovich, L., Holender, J. and Gillan, M. (1995) The energetics and electronic-structure of defective and irregular surfaces on MgO. Surf. Sci., 343, 221.
34. Kantorovich, L., Gillan, M. and White, J. (1996) Adsorption of atomic oxygen on the MgO (100) surface. J. Chem. Soc. Faraday Trans., 92, 2075.
35. Kohn, W. and Sham, L. (1965) A variation principles for the inhomogeneous electron gas. Phys. Rev., 140, 1133.
36. 2O adsorbed on solid MgO J. Chem. Phys., 103, 3240.
37. Lin, J.-S., Qteish, A., Payne, M. and Heine, V. (1993) Optimized and transferable nonlocal separable ab initio pseudopotentials. Phys. Rev. B, 47, 4174.
38. 2 (110). Chem. Phys. Lett., 261, 246-52.
39. 2 (110) surface. Phys. Rev. B., 55, 15919-27.
40. Lindan, P. J. D., Harrison, N. M. and Gillan, M. J. (1998) Mixed dissociative and molecular adsorption of water on the rutile (110) surface. Phys. Rev. Lett., 80, 762.
41. Mackrodt, W., Davey, R., Black, S. and Docherty, R. (1987) The surface relaxation of corundum. J. Cryst. Growth, 80, 441-6.
42. 2. Surf. Sci., 384, 192-200.
43. Manassidis, I. and Gillan, M. (1994) Structure and energetics of alumina surfaces calculated from first principles. J. Amer. Ceram. Soc., 77, 335.
44. 3 from first-principles calculations. Surf. Sci. Lett., 285, L517.
45. 2 (110) surface. Surf. Sci., 339, 258.
46. Nygren, M. and Pettersson, L. (1994) Theoretical modeling of metal oxides - influence of field strength on atomic oxygen adsorption and a simple model reaction. Chem. Phys. Lett., 230, 456.
47. Payne, M., Teter, M., Allan, D., Arias, T. and Joannopoulos, J. (1992) Iterative minimization techniques for ab initio total-energy calculations - molecular-dynamics and conjugate gradients. Rev. Mod. Phys., 64, 1045.
48. Perdew, J. (1986) Density-functional approximation for the correlation energy of the inhomogeneous electron gas. Phys. Rev. B, 33, 8822.
49. Perdew, J. (1991) Generalized gradient approximations for the inhomogeneous electron gas. In Electronic Structure in Solids '91. (P. Ziesche and H. Eschrig, eds.) Akademie Verlag, Berlin.
50. Perdew, J. and Wang, Y. (1986) Accurate and simple density functional for the electronic exchange energy - generalized gradient approximation. Phys. Rev. B, 33, 8800.
51. Perdew, J., Chevary, J., Vosko, S., Jackson, K., Pederson, M., Singh, D. and Fiolhais, C. (1992) Atoms, molecules, solids, and surfaces - applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B, 46, 6671.
52. Phillips, J. and Kleinman, L. (1959) A new interpretation of the OPW scheme. Phys. Rev., 116, 287.
53. Puchin, V., Gale, J., Shluger, A., Kotomin, E., Gunster, J., Brause, M. and Kempter, V. (1997) Atomic and electronic structure of the corundum (0001) surface: comparison with surface spectroscopies. Surf. Sci., 370, 190-200.
54. 3 adsorption at the MgO (001) surface. Surf. Sci., 320, 331.
55. Pugh, S. K. (1996) First principles simulation of molecular adsorption at oxide surfaces. Ph.D. thesis, Keele University.
56. 2 (110) surfaces. Phys. Rev. B, 49, 7709.
57. 2 surfaces. Phys. Rev. B, 49, 16721.
58. Rappe, A., Rabe, K., Kaxiras, E. and Joannopoulos, J. (1990) Optimized pseudopotentials. Phys. Rev. B, 41, 1227.
59. Rappe, A., Joannopoulos, J. and Bash, P. (1992) A test of the utility of plane waves for the study of molecules from first principles. J. Amer. Chem. Soc., 114, 6466.
60. Refson, K., Wogelius, R., Fraser, D., Payne, M., Lee, M. and Milman, V. (1995) Water chemisorption and reconstruction of the MgO surface. Phys. Rev. B, 52, 10823.
61. Reinhardt, P. and Heß, B. (1994) Electronic and geometrical structure of rutile surfaces. Phys. Rev. B, 50, 12015.
62. 3. Mol. Phys., 72, 267-77.
63. Scamehorn, C., Hess, A. and McCarthy, M. (1993) Correlation-corrected periodic hartree-fock study of the interactions between water and the (001) Magnesium-Oxide surface. J. Chem. Phys., 99, 2786.
64. Scamehorn, C., Harrison, N. and McCarthy, M. (1994) Water chemistry on surface defect sites - chemidissociation versus physisorption on MgO (001). J. Chem. Phys., 101, 1547.
65. Szymański, M. and Gillan, M. (1996) The energetics of adsorption of HCOOH on the MgO (100) surface. Surf. Sci., 367, 135-48.
66. Tasker, P. (1988) The equilibrium surface structure of oxide materials. Adv. Ceram., 10, 176-89.
67. Tossell, J. (1995) Mineral surfaces: theoretical approaches. In Mineral Surfaces. (D. Vaughan and R. Pattrick, eds.) Chapman and Hall. p. 61.
68. 2 rutile (110) surface. Phys. Rev. B, 49, 2099.
69. Zangwill, A. (1988) Physics at Surfaces. Cambridge University Press, Cambridge. p. 104.