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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
publishing date
type
Contribution to journal
publication status
published
in
Physical Review Letters
volume
94
issue
3
publisher
American Physical Society
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
2017-11-01 22:19:47
@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.},
  articleno    = {036106},
  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},
  volume       = {94},
  year         = {2005},
}