Vibrational spectra of ammonia, benzene, and benzene adsorbed on Si (001) by first principles calculations with periodic boundary conditions

Physical Review B - Condensed Matter and Materials Physics

Volumn 73, Issue 15, 2006, Pages

  Preuss, M ^a   Bechstedt, F ^a  

^a FRIEDRICH SCHILLER UNIVERSITY JENA   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33645793689     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.73.155413     Document Type: Article

References (31)

1. M. W. Urban, Vibrational Spectroscopy of Molecules and Macromolecules on Surfaces (Wiley, New York, 1994).
2. H. Ibach and D. L. Mill, Electron Energy Loss Spectroscopy and Surface Vibration (Academic, New York, 1982).
3. A. Zangwill, Physics at Surfaces (Cambridge University Press, Cambridge, UK, 1992).
4. A. M. Bradshaw and N. V. Richardson, Pure Appl. Chem. PACHAS 0033-4545 68, 457 (1996).
5. M. J. Frisch, Computer Code GAUSSIAN 03, revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
6. Y. Morikawa, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.033405 63, 033405 (2001).
7. G. P. Lopinski, D. J. Moffatt, and R. A. Wolkow, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(97)01317-1 282, 305 (1998).
8. U. Birkenheuer, U. Gutdeutsch, and N. Rösch, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(98)00207-6 409, 213 (1998).
9. M. J. Kong, A. V. Teplyakov, J. G. Lyubovitsky, and S. F. Bent, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(98)00336-7 411, 286 (1998).
10. K. Okamura, Y. Hosoi, Y. Kimura, H. Ishii, and M. Niwano, Appl. Surf. Sci. ASUSEE 0169-4332 237, 439 (2004).
11. K. W. Self, R. I. Pelzel, J. H. G. Owen, C. Yan, W. Widdra, and W. H. Weinberg, J. Vac. Sci. Technol. A JVTAD6 0734-2101 10.1116/1.581227 16, 1031 (1998).
12. M. Staufer, U. Birkenheuer, T. Belling, F. Nörtemann, N. Rösch, W. Widdra, K. L. Kostov, T. Moritz, and D. Menzel, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.480816 112, 2498 (2000).
13. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
14. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46. 6671 46, 6671 (1992).
15. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.1758 59, 1758 (1998).
16. P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
17. M. Preuss, W. G. Schmidt, K. Seino, J. Furthmüller, and F. Bechstedt, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.10372 25, 112 (2004).
18. K. Seino, W. G. Schmidt, M. Preuss, and F. Bechstedt, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp0342531 107, 5031 (2003).
19. M. Preuss, W. G. Schmidt, and F. Bechstedt, J. Phys. Chem. B JPCBFK 1089-5647 108, 7809 (2004).
20. P. Pulay, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(80)80396-4 73, 393 (1980).
21. D. M. Wood and A. Zunger, J. Phys. A JPHAC5 0305-4470 10.1088/0305-4470/18/9/018 18, 1343 (1985).
22. G. Makov and M. C. Payne, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.4014 51, 4014 (1995).
23. J. Neugebauer and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46.16067 46, 16067 (1992).
24. R. P. Feynman, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.56.340 56, 340 (1939).
25. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations (McGraw-Hill, New York, 1955).
26. G. Kern, G. Kresse, and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.8551 59, 8551 (1999).
27. S. Baroni, S. de Gironcoli, A. D. Corso, and P. Giannozzi, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.73.515 73, 515 (2001).
28. Handbook of Chemistry and Physics, 65th ed., edited by, R. C. West, (Chemical Rubber Company, Boca Raton, FL, 1984).
29. P. H. Hahn, W. G. Schmidt, and F. Bechstedt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.245425 72, 245425 (2005).
30. F. A. Cotton, Chemical Applications of Group Theory, 3rd ed. (Wiley, New York, 1990).
31. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules, Vol. 2 of Molecular Spectra and Molecular Structure (van Nostrand, New York, 1959).