Title
The role of van der Waals interaction in the tilted binding of amine molecules to the Au(111) surface
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
ISSN
0953-8984
Recommended Citation
"The role of van der Waals interaction in the tilted binding of amine molecules to the Au(111) surface" (2012). Faculty Bibliography 2010s. 2909.
https://stars.library.ucf.edu/facultybib2010/2909
Comments
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