Title

The Role Of Van Der Waals Interaction In The Tilted Binding Of Amine Molecules To The Au(111) Surface

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 vanderWaals 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°). For the specific case of 1,4-diaminobenzene (BDA) our calculations reproduce the larger tilt angle (close to 24°) measured by photoemission experiments, when intermolecular (vanderWaals) interactions (for about 8% coverage) are included. These results point not only to the important contribution of vanderWaals interactions to moleculesurface 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. © 2012 IOP Publishing Ltd.

Publication Date

6-6-2012

Publication Title

Journal of Physics Condensed Matter

Volume

24

Issue

22

Number of Pages

-

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1088/0953-8984/24/22/222001

Socpus ID

84860752178 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/84860752178

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