Molecular distortions and chemical bonding of a large π-conjugated molecule on a metal surface
(2005) In Physical Review Letters 94(3).- 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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/ade1c428-e086-4e80-baf8-7decd83825e0
- author
- Hauschild, A. ; Karki, Khadga Jung LU ; Cowie, B.C.C. ; Rohlfing, M. ; Tautz, F. S. and Sokolowski, M.
- publishing date
- 2005-01-27
- type
- Contribution to journal
- publication status
- published
- in
- Physical Review Letters
- volume
- 94
- issue
- 3
- article number
- 036106
- publisher
- American Physical Society
- external identifiers
-
- scopus:18044365016
- ISSN
- 1079-7114
- DOI
- 10.1103/PhysRevLett.94.036106
- language
- English
- LU publication?
- no
- id
- ade1c428-e086-4e80-baf8-7decd83825e0
- date added to LUP
- 2017-10-25 14:31:31
- date last changed
- 2022-03-02 01:22:29
@article{ade1c428-e086-4e80-baf8-7decd83825e0, 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.}}, author = {{Hauschild, A. and Karki, Khadga Jung and Cowie, B.C.C. and Rohlfing, M. and Tautz, F. S. and Sokolowski, M.}}, issn = {{1079-7114}}, language = {{eng}}, month = {{01}}, number = {{3}}, publisher = {{American Physical Society}}, series = {{Physical Review Letters}}, title = {{Molecular distortions and chemical bonding of a large π-conjugated molecule on a metal surface}}, url = {{http://dx.doi.org/10.1103/PhysRevLett.94.036106}}, doi = {{10.1103/PhysRevLett.94.036106}}, volume = {{94}}, year = {{2005}}, }