Title

The role of van der Waals interaction in the tilted binding of amine molecules to the Au(111) surface

Authors

Authors

D. Le; M. Aminpour; A. Kiejna;T. S. Rahman

Comments

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Abbreviated Journal Title

J. Phys.-Condes. Matter

Keywords

Physics, Condensed Matter

Abstract

We present the results of ab initio electronic structure calculations for the adsorption characteristics of three amine molecules on Au(111), which show that the inclusion of van der Waals interactions between the isolated molecule and the surface leads in general to good agreement with experimental data on the binding energies. Each molecule, however, adsorbs with a small tilt angle (between -5 and 9 degrees). For the specific case of 1,4-diaminobenzene (BDA) our calculations reproduce the larger tilt angle (close to 24 degrees) measured by photoemission experiments, when intermolecular (van der Waals) interactions (for about 8% coverage) are included. These results point not only to the important contribution of van der Waals interactions to molecule-surface binding energy, but also that of intermolecular interactions, often considered secondary to that between the molecule and the surface, in determining the adsorption geometry and pattern formation.

Journal Title

Journal of Physics-Condensed Matter

Volume

24

Issue/Number

22

Publication Date

1-1-2012

Document Type

Article

Language

English

First Page

4

WOS Identifier

WOS:000304873300001

ISSN

0953-8984

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