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

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 -