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

Hauschild, A. ; Karki, Khadga Jung LU ; Cowie, B.C.C. ; Rohlfing, M. ; Tautz, F. S. and Sokolowski, M. (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.
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author
; ; ; ; and
publishing date
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}},
}