http://dx.doi.org/10.1021/jz1011753">
 

Document Type

Journal Article

Department/Unit

Institute of Computational and Theoretical Studies

Title

Complex molecules on a flat metal surface: Large distortions induced by chemisorption can make physisorption energetically more favorable

Language

English

Abstract

Normally, chemisorption will give stronger bonding to a surface than physisorption. However, if chemisorption induces large distortions of the adsorbate that are energetically costly, then physisorption may become more favorable. We illustrate this second, anomalous behavior through theoretical modeling of a 2,2′:6′,2″-terpyridine (terpy) molecule on a flat metal surface. Terpy exhibits rich intramolecular ring-ring interactions mainly due to the N heteroatoms; in addition, the single C-C bond linking rings allow the molecule to be twisted into quite different conformations. On a Cu(111) surface, the flat physisorption of terpy is energetically more favorable than its strongest chemisorption in a twisted and strongly distorted conformation. We may expect, in general, that intramolecular ring-ring interactions that control distortions like molecular twisting can become important in the adsorption of molecules with N-heterocyclic rings linked by twistable bonds. © 2010 American Chemical Society.

Publication Date

2010

Source Publication Title

Journal of Physical Chemistry Letters

Volume

1

Issue

19

Start Page

2974

End Page

2979

Publisher

American Chemical Society

ISSN (print)

19487185

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