Molecular distortions and chemical bonding of a large π-conjugated molecule on a metal surface -: art. no. 036106

被引:248
作者
Hauschild, A
Karki, K
Cowie, BCC
Rohlfing, M
Tautz, FS
Sokolowski, M
机构
[1] Univ Bonn, Inst Phys & Theoret Chem, D-53115 Bonn, Germany
[2] Int Univ Bremen, Sch Sci & Engn, D-28725 Bremen, Germany
[3] European Synchrotron Radiat Facil, F-38043 Grenoble 9, France
关键词
D O I
10.1103/PhysRevLett.94.036106
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
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 A 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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页数:4
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