TY - JOUR
T1 - Molecular distortions and chemical bonding of a large π-conjugated molecule on a metal surface
AU - Hauschild, A.
AU - Karki, K.
AU - Cowie, B. C.C.
AU - Rohlfing, M.
AU - Tautz, F. S.
AU - Sokolowski, M.
PY - 2005/1/28
Y1 - 2005/1/28
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=18044365016&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.94.036106
DO - 10.1103/PhysRevLett.94.036106
M3 - 文章
AN - SCOPUS:18044365016
SN - 0031-9007
VL - 94
JO - Physical Review Letters
JF - Physical Review Letters
IS - 3
M1 - 036106
ER -