Quantum Monte Carlo calculations of H2 dissociation on Si(001)

Physical Review Letters

Volumn 89, Issue 16, 2002, Pages 166102/1-166102/4

  Filippi, Claudia ^a   Healy, Sorcha B ^b   Kratzer, P ^c   Pehlke, E ^d   Scheffler, M ^c  

^a UNIVERSITEIT LEIDEN   (Netherlands)

^b UNIVERSITY COLLEGE CORK   (Ireland)

^c FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^d UNIVERSITY OF DUISBURG ESSEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; APPROXIMATION THEORY; CALCULATIONS; COMPUTATIONAL METHODS; DISSOCIATION; HYDROGEN; MONTE CARLO METHODS; PARTIAL DIFFERENTIAL EQUATIONS; SEMICONDUCTING SILICON; SURFACES;

DENSITY FUNCTIONAL THEORY; DISSOCIATIVE ADSORPTION; EXCHANGE-CORRELATION DENSITY FUNCTIONALS; QUANTUM MONTE CARLO METHODS;

QUANTUM THEORY;

EID: 0037078670     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.89.166102     Document Type: Article

References (35)

1. M. Dürr, M. B. Raschke, and U. Höfer, J. Chem. Phys. 111, 10411 (1999).
2. K. W. Kolasinski et al., Phys. Rev. Lett. 72, 1356 (1994).
3. E. Pehlke and M. Scheffler, Phys. Rev. Lett. 74, 952 (1995)
4. P. Kratzer, B. Hammer, and J. K. Nørskov, Phys. Rev. B 51, 13432 (1996)
5. A. Gross, M. Bockstedte, and M. Scheffler, Phys. Rev. Lett. 79, 701 (1997).
6. F.M. Zimmermann and X. Pan, Phys. Rev. Lett. 85, 618 (2000).
7. A. Biedermann et al., Phys. Rev. Lett. 83, 1810 (2001).
8. P. Kratzer et al., Phys. Rev. Lett. 81, 5596 (1998).
9. M. Dürr et al., Phys. Rev. Lett. 86, 123 (2001).
10. M. Dürr et al., Phys. Rev. Lett. 88, 046104 (2002).
11. E. Pehlke, Phys. Rev. B 62, 12932 (2000).
12. U. Höfer, L. Li, and T. F. Heinz, Phys. Rev. B 45, R9485 (1992).
13. P. Nachtigall et al., J. Chem. Phys. 104, 148 (1996).
14. M. R. Radeke and E. A. Carter, Phys. Rev. B 54, 11803 (1996).
15. Z. Jing and J. L. Whitten, J. Chem. Phys. 98, 7466 (1993)
16. Z. Jing and J. L. Whitten, J. Chem. Phys. 102, 3867 (1995).
17. W. M. C. Foulkes et al., Rev. Mod. Phys. 73, 33 (2001).
18. S. B. Healy et al., Phys. Rev. Lett. 87, 016105 (2001).
19. E. Penev, P. Kratzer, and M. Scheffler, J. Chem. Phys. 110, 3986 (1999); in improvement over this work, transition states were reoptimized, and energies calculated for a plane-wave basis set with a cutoff up to 40 Ry.
20. J. P. Perdew, in Electronic Structure of Solids '91, edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin) 1991, pp. 11-20.
21. A. D. Becke, J. Chem. Phys. 98, 5648 (1993)
22. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). Fully self-consistent B3LYP requires the calculation of exchange integrals, and this makes this functional computationally very expensive; hence, we have not used B3LYP in the context of plane-wave calculations for slabs.
23. J. A. Steckel et al., J. Phys. Chem. B 105, 4031 (2001); in Table IV, the angles for the geometries optimized in B3LYP are 3.3, 12.6, and 13.1° for reactant, TS, and product, respectively.
24. P. J. Reynolds et al., J. Chem. Phys. 77, 5593 (1982)
25. L. Mitas, E. L. Shirley, and D. M. Ceperley, ibid. 95, 3467 (1991)
26. C. J. Umrigar, M. P. Nightingale, and K. J. Runge, ibid. 99, 2865 (1993).
27. C. Filippi and C. J. Umrigar, J. Chem. Phys. 105, 213 (1996).
28. 12 cluster.
29. M. W. Schmidt et al., J. Comput. Chem. 14, 1347 (1993).
30. C. J. Umrigar, K. G. Wilson, and J. W. Wilkins, Phys. Rev. Lett. 60, 1719 (1988).
31. Y. Okamoto, J. Phys. Chem. B 106, 570 (2002).
32. The PW91 slab value for the pairing energy is 0.31 eV.
33. M. B. Raschke and U. Höfer, Phys. Rev. B 63, R201303 (2001).
34. M. Dürr et al., Science 296, 1838 (2002).
35. K. W. Kolasinski, S. F. Shane, and R. N. Zare, J. Chem. Phys. 96, 3995 (1992).