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Free keywords:
molecular adsorption; hydrogen bonding; ab initio calculations; STM; self-assembly
Abstract:
We model the geometry. binding site and absolute orientation of the
self-assembled monolayer of 4-[pyrid-4-yl-ethynyl] benzoic acid (PEBA)
adsorbed on the (1 1 1) Surface of silver by means of molecular
dynamics and first principles calculations, and compare these results
With those we obtain from scanning tunneling microscopy experiments.
Our results indicate that the adsorbate-substrate interaction controls
the overall orientation of the self-assembled molecular
Superstructures. We investigate the nature of this interaction, which
is found to induce some degree of readjustment of the molecular
structure and Substantial stretching of the intermolecular hydrogen
bonds. This is consistent with the nodal Structure of the
interaction-induced ab initio differential charge density, which can be
interpreted in terms of a simple extended Huckel model. (C) 2003 Acta
Materialia Inc. Published by Elsevier Ltd. All rights reserved.
