Molecular distortions and chemical bonding of a large π-conjugated molecule on a metal surface

Physical Review Letters

Volumn 94, Issue 3, 2005, Pages

  Hauschild, A ^a   Karki, K ^b   Cowie, B C C ^c   Rohlfing, M ^b   Tautz, F S ^b   Sokolowski, M ^a  

^a UNIVERSITY OF BONN   (Germany)

^b JACOBS UNIVERSITY BREMEN   (Germany)

^c EUROPEAN SYNCHROTRON RADIATION FACILITY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; GENERALIZED GRADIENT APPROXIMATIONS (GGA); MOLECULAR ORBITALS; PERYLENE; X-RAY STANDING;

ADSORPTION; APPROXIMATION THEORY; CHARGE TRANSFER; CHEMICAL BONDS; CHEMISORPTION; ORGANIC POLYMERS; SURFACE TREATMENT; SYNCHROTRON RADIATION;

MOLECULAR DYNAMICS;

EID: 18044365016     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.94.036106     Document Type: Article

References (20)

1. J.C. Campuzano, in The Chemical Physics of Solid Surfaces and Heterogeneous Catalysis: Chemisorption Systems, edited by D. A. King and D. P. Woodruff (Elsevier, Amsterdam, 1990), Vol. 3A, p. 389.
2. G. Held et al., Phys. Rev. Lett. 87, 216102 (2001).
3. H. Öström et al., Phys. Rev. Lett. 91, 046102 (2003).
4. L. Kilian et al., Phys. Rev. B 66, 075412 (2002).
5. M. Jung et al., J. Mol. Struct. 293, 239 (1993).
6. K. Glöckler et al., Surf. Sci. 405, 1 (1998).
7. M. Eremtchenko, J. A. Schaefer, and F. S. Tautz, Nature (London) 425, 602 (2003).
8. D. P. Woodruff, Prog. Surf. Sci. 57, 1 (1998).
9. P. Ordejón, E. Artacho, and J.M. Soler, Phys. Rev. B 53, R10441 (1996); J.M. Soler et al., J. Phys. Condens. Matter 14, 2745 (2002).
10. P. Ordejón, E. Artacho, and J.M. Soler, Phys. Rev. B 53, R10441 (1996); J.M. Soler et al., J. Phys. Condens. Matter 14, 2745 (2002).
11. M. Eremtchenko et al., New J. Phys. 6, 4 (2004).
12. E. A. Soares et al., Surf. Sci. 419, 89 (1999).
13. P. J. Unwin, D. Onoufriou, and T. S. Jones, Surf. Sci. 547, 45 (2003).
14. The program DARE calculates the theoretical total PE yield on the basis of dynamical x-ray scattering theory (J. Zegenhagen, computer code DARE, 2002).
15. c, in agreement with Ref. [16].
16. F. Schreiber et al., Surf. Sci. 486, L519 (2001).
17. J. J. Lee et al., Surf. Sci. 494, 166 (2001).
18. B. Krause et al., J. Chem. Phys. 119, 3429 (2003).
19. The two molecules of the monolayer are in nonequivalent adsorption sites, with z positions deviating by up to ±0.02 Å from the quoted averaged values. Figure 3 shows a molecule with an averaged geometry.
20. Because of-the weakness of the carboxylic O - Ag bond, differences may be also due to the details of the density functional [here: GGA functional by J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)]. If, e.g., local-density approximation is used instead of GGA, the entire molecule is lowered by ∼0.3 Å, in clear contrast to experiment.