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

A. Hauschild, K. Karki, B. C.C. Cowie, M. Rohlfing, F. S. Tautz, M. Sokolowski*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

258 Scopus citations

Abstract

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.

Original languageEnglish
Article number036106
JournalPhysical Review Letters
Volume94
Issue number3
DOIs
StatePublished - 28 Jan 2005
Externally publishedYes

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