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

来源：

PHYSICAL REVIEW LETTERS | 2005年 / 94卷 / 03期

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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