Theory of single molecule vibrational spectroscopy and microscopy

Physical Review Letters

Volumn 85, Issue 14, 2000, Pages 2997-3000

  Lorente, N ^a,b   Persson, M ^b  

^a CNRS   (France)

^b UNIVERSITY OF GOTHENBURG   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CARBON; CHEMISORPTION; COPPER; ELECTRIC CURRENTS; ELECTRON TUNNELING; HYDROGEN; IONIC CONDUCTION; MOLECULAR SPECTROSCOPY; MOLECULAR VIBRATIONS; SCANNING TUNNELING MICROSCOPY;

SINGLE MOLECULE VIBRATIONAL MICROSCOPY; SINGLE MOLECULE VIBRATIONAL SPECTROSCOPY; TERSOFF HAMMAN THEORY; TUNELING CURRENT;

ACETYLENE;

EID: 0034298454     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.85.2997     Document Type: Article

References (33)

1. B. C. Stipe, M. A. Rezaei, and W. Ho, Science 280, 1732 (1998).
2. B. C. Stipe, M. A. Rezaei, and W. Ho, Phys. Rev. Lett. 81, 1263 (1998).
3. B. C. Stipe, M. A. Rezaei, and W. Ho, Phys. Rev. Lett. 82, 1724 (1999).
4. J. K. Gimzewski and C. Joachim, Science 283, 1683 (1999).
5. G. J. Schulz, Rev. Mod. Phys. 45, 423 (1973).
6. R. E. Palmer and P. J. Rous, Rev. Mod. Phys. 64, 383 (1992).
7. G. Binnig, N. Garcia, and H. Rohrer, Phys. Rev. B 32, 1336 (1985).
8. B. N. J. Persson and J. E. Demuth, Solid State Commun. 57, 769 (1986).
9. B. N. J. Persson and A. Baratoff, Phys. Rev. Lett. 59, 339 (1987).
10. M. A. Gata and P. R. Antoniewicz, Phys. Rev. B 47, 13 797 (1993).
11. J. Kirtley, D. J. Scalapino, and P K. Hansma, Phys. Rev. B 14, 3177 (1976); P. K. Hansma, Phys. Rep. 30, 145 (1977).
12. J. Kirtley, D. J. Scalapino, and P K. Hansma, Phys. Rev. B 14, 3177 (1976); P. K. Hansma, Phys. Rep. 30, 145 (1977).
13. C. Caroli, R. Combescot, P. Nozières, and D. Saint-James, J. Phys. C 5, 21 (1972). See, e.g., Eqs. (43).
14. L. C. Davis, Phys. Rev. B 2, 1714 (1970).
15. J. Tersoff and D. R. Hamann, Phys. Rev. Lett. 50, 1998 (1983); Phys. Rev. B 31, 805 (1985).
16. J. Tersoff and D. R. Hamann, Phys. Rev. Lett. 50, 1998 (1983); Phys. Rev. B 31, 805 (1985).
17. A. Zadowski, Phys. Rev. 163, 341 (1967); J. A. Appelbaum and W. F. Brinkman, Phys. Rev. 186, 464 (1969).
18. A. Zadowski, Phys. Rev. 163, 341 (1967); J. A. Appelbaum and W. F. Brinkman, Phys. Rev. 186, 464 (1969).
19. G. P. Salam, M. Persson, and R. E. Palmer, Phys. Rev. B 49, 10 655 (1994).
20. 2 ≈ 0.08%.
21. D. C. Langreth and M. Persson, in Laser Spectroscopy and Photochemistry on Metal Surfaces, Advanced Series in Physical Chemistry Vol. 5, edited by H. L. Dai and W. Ho (World Scientific, River Edge, New Jersey, 1995), Pt. I, Ch. 13, p. 498.
22. N. Lorente, L. Bengtsson, and M. Persson (to be published).
23. J. Kirtley and P. Soven, Phys. Rev. B 19, 1812 (1979).
24. We used the code DACAPO-1.30 of CAMP, DTH, Denmark, and the exchange and correlation effects were described by the generalized gradient approximation of Perdew and co-workers [22]. The scattering from the ion cores was represented by ultrasoft pseudopotentials and the wave functions were expanded in plane waves with a kinetic energy cut off at 30 Ry.
25. J. P. Perdew et al., Phys. Rev. B 46, 6671 (1992).
26. λ for λ ≠ μ and λ = μ, respectively.
27. The Cu surface was represented by a slab in a super cell geometry with a 3 × 3 surface unit cell, four Cu layers and five vacuum layers.
28. We used 36 k-points in the surface Brillouin zone for the equilibrium properties and 16 k-points for the inelastic tunneling.
29. K. Stokbro, U. Quaade, and F. Grey, Appl. Phys. A 66, 907 (1998).
30. Ts. S. Marinova and P. K. Stefanov, Surf. Sci. 191, 66 (1987).
31. D. Arvanitis, U. Döbler, L. Wenzel, K. Baberschke, and J. Stöhr, Surf. Sci. 178, 696 (1986).
32. X. F. Hu, C. J. Chen, and J. C. Tang, Surf. Sci. 365, 319 (1996).
33. 2 rigid.