Atomic and electronic structure of MoS2 nanoparticles

Physical Review B - Condensed Matter and Materials Physics

Volumn 67, Issue 8, 2003, Pages 854101-8541017

  Bollinger, M V ^a   Jacobsen, K W ^a   Norskov J K ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

MOLYBDENUM; SULFIDE;

ARTICLE; CALCULATION; ELECTROCHEMICAL ANALYSIS; ELECTRONICS; ENERGY; MATHEMATICAL ANALYSIS; NANOPARTICLE; SCANNING TUNNELING MICROSCOPY; STRUCTURE ANALYSIS; THEORY;

EID: 0037304450     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (46)

1. L. Margulls, G. Salltra, R. Tenne, and M. Tallanker, Nature (London) 365, 113 (1993).
2. H. Topsøe, B. S. Clausen, and F. E. Masooth, Hydrotreating Catalysis (Springer, Berlin, 1996).
3. M. Chhowalla and G. A. J. Amaratunga, Nature (London) 407, 164 (2000).
4. L. Rapoport, Yu. Bilik, Y. Feldman, M. Homyonfer, S. R. Cohen, and R. Tenne, Nature (London) 387, 791 (1997).
5. M. V. Bollinger, J. V. Lauritsen, K. W. Jacobsen, J. K. Nørskov, S. Helveg, and F. Besenbacher, Phys. Rev. Lett. 87, 196803 (2001).
6. J. V. Barth, H. Brune, G. Ertl, and R. J. Behm, Phys. Rev. B 42, 9307 (1990).
7. S. Helveg, J. V. Lauritsen, E. Lægsgaard, I. Stensgaard, J. K. Nørskov, B. S. Clausen, H. Topsøe, and F. Besenbacher, Phys. Rev. Lett. 84, 951 (2000).
8. J. V. Lauritsen, S. Helveg, E. Lægsgaard, I. Stensgaard, B. S. Clausen, H. Topsøe, and F. Besenbacher, J. Catal. 197, 1 (2001).
9. B. Hammer and O. H. Nielsen, in Workshop on Applied Parallel Computing in Physics, Chemistry, Engineering Science (PARA95), edited by J. Wasniewski, Vol. 1041 of Springer Lecture Notes in Computer Science (Springer, Berlin, 1995).
10. B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999).
11. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).
12. Dacapo pseudopotential code; http://www.fysik.dtu.dk/campos
13. 2 stripes with an underlying Au substrate a cutoff energy of 20 Ry for the KS wave functions is used. The electron density is still expanded in plane waves up to 25 Ry (Ref. 46).
14. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
15. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
16. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
17. M. Methfessel and A. T. Paxton, Phys. Rev. B 40, 3616 (1989).
18. P. Raybaud, J. Hafner, G. Kresse, S. Kasztelan, and H. Toulhoat, J. Catal. 189, 129 (2000).
19. X.-G. Wang, A. Chaka, and M. Scheffler, Phys. Rev. Lett. 84, 3650 (2000).
20. K. Reuter and M. Scheffler, Phys. Rev. B 65, 035406 (2002).
21. In this paper E will refer to a DFT energy unless otherwise explicitly specified.
22. G. L. Frey, R. Tenne, M. J. Matthews, M. S. Dresselhaus, and G. Dresselhaus, Phys. Rev. B 60, 2883 (1999).
23. CRC Handbook of Chemistry and Physics, 64th ed., edited by R. C. Weast (Chemical Rubber, Cleveland, 1983).
24. NIST Chemistry WebBook: NIST Standard Reference Database Number 69; http://webbook.nist.gov/chemistry/
25. J. Tersoff and D. R. Hamann, Phys. Rev. Lett. 50, 1998 (1983).
26. J. Tersoff and D. R. Hamann, Phys. Rev. B 31, 805 (1985).
27. J. V. Lauritsen, S. Helveg, and F. Besenbacher (private communication).
28. K. Kobayashi and J. Yamauchi, Phys. Rev. B 51, 17 085 (1995).
29. A. Altibelli, C. Joachim, and P. Sautet, Surf. Sci. 367, 209 (1996).
30. Th. Böker, R. Severin, C. Janowitz, R. Manzke, D. Voß, P. Krüger, A. Mazur, and J. Pollmann, Phys. Rev. B 64, 235305 (2001).
31. E. Hult, H. Rydberg, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. B 59, 4708 (1999).
32. R. O. Jones and O. Gunnarson, Rev. Mod. Phys. 61, 689 (1989).
33. B. Hammer and J. K. Nørskov, Nature (London) 376, 238 (1995).
34. L. S. Byskov, J. K. Nørskov, B. S. Clausen, and H. Topsøe, J. Catal. 187, 109 (1999).
35. H. Schweiger, P. Raybaud, G. Kresse, and H. Toulhoat, J. Low Temp. Phys. 207, 76 (2002).
36. J. C. Slater and G. F. Koster, Phys. Rev. 94, 1498 (1954).
37. A. Zangwill, Physics at Surfaces (Cambridge University, Cambridge, England, 1988).
38. M. V. Bollinger, J. V. Lauritsen, K. W. Jacobsen, J. K. Nørskov, and F. Besenbacher (unpublished).
39. M. Salmeron, G. A. Somorjai, A. Wold, R. Chianelli, and K. S. Liang, Chem. Phys. Lett. 90, 105 (1982).
40. L. S. Byskov, M. Bollinger, J. K. Nørskov, B. S. Clausen, and H. Topsøe, J. Mol. Catal. A: Chem. 163, 117 (2000).
41. S. Cristol, J. F. Paul, E. Payen, D. Bougeard, S. Clémondot, and F. Hutschka, J. Phys. Chem. B 106, 5659 (2002).
42. A. Travert, H. Nakamura, R. A. van Santen, S. Cristol, J.-F. Paul, and E. Payen, J. Am. Chem. Soc. 124, 7084 (2002).
43. J. V. Lauritsen, M. Nyberg, R. T. Vang, M. V. Bollinger, B. S. Clausen, H. Topsøe, K. W. Jacobsen, J. K. Nørskov, E. Lægsgaard, and F. Besenbacher (unpublished).
44. 2 triangles: The double grid technique (Ref. 46) is applied where the wave functions consist of plane waves with a maximum kinetic energy of 18 Ry whereas the plane waves of the electron density, as before, have energies up to 25 Ry. The Brillouin-zone integration is performed with the F point only.
45. F. J. Himpsel, K. N. Altmann, R. Bennewitz, J. N. Crain, A. Kirakosian, J.-L. Lin, and J. L. McChesney, J. Phys.: Condens. Matter 13, 11 097 (2001).
46. K. Laasonen, A. Pasquarello, R. Car, C. Lee, and D. Vanderbilt, Phys. Rev. B 47, 10 142 (1993).