Phys. Rev. Lett. 94, 036106 (2005) [4 pages]

Molecular Distortions and Chemical Bonding of a Large π-Conjugated Molecule on a Metal Surface

Abstract

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A. Hauschild¹, K. Karki², B. C. C. Cowie³, M. Rohlfing², F. S. Tautz², and M. Sokolowski^1,*
¹Institut für Physikalische und Theoretische Chemie der Universität Bonn, Wegelerstrasse 12, 53115 Bonn, Germany
²International University Bremen, School of Engineering and Science, P.O. Box 750 561, 28725 Bremen, Germany
³European Synchrotron Radiation Facility, Bote Postale 220, 38043 Grenoble CEDEX 9, France

Received 3 August 2004; published 27 January 2005

Normal incidence x-ray standing wave experiments and density functional theory reveal that 3,4,9,10-perylene-tetracarboxylic-dianhydride chemisorbs on Ag(111) in a nonplanar but vertically distorted configuration. The carboxylic O atoms are 0.18±0.03 Å closer to the surface than the perylene core. The distortion is related to weak, local bonds between carboxylic O atoms and the Ag surface which are coupled—through charge transfer into the former lowest unoccupied molecular orbital—to the primary, extended chemisorption bond via the perylene skeleton.

URL:

http://link.aps.org/doi/10.1103/PhysRevLett.94.036106

DOI:

10.1103/PhysRevLett.94.036106

PACS:

68.43.Fg, 68.79.Uv, 82.65.+r

^*Corresponding author.

Fax: 011 49 (0)228-73 2551

Electronic address: sokolowski@thch.uni-bonn.de

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Phys. Rev. Lett. 94, 036106 (2005) [4 pages]

Molecular Distortions and Chemical Bonding of a Large π-Conjugated Molecule on a Metal Surface

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