Tetrathia- and tetraselenafulvalene adsorbed on Ag(110): A theoretical study

descriptionPublicationkeyboard_double_arrow_right Article 01 Jan 2011 English Publisher:Elsevier BVJournal:Surface Science, volume 605, pages 187-192 (issn: 0039-6028,

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Authors: Martorell, Benjamí; Fraxedas, J.; Clotet, Anna;

doi: 10.1016/j.susc.2010.10.018

handle: 10261/48923

Tetrathia- and tetraselenafulvalene adsorbed on Ag(110): A theoretical study

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Abstract

We have studied the adsorption properties of the π-donor molecule TXF, where X stands for the chalcogens sulfur and selenium [TTF = tetrathiafulvalene, TSF = tetraselenafulvalene], respectively, on the (110) surface of silver by means of periodic plane-waves based DFT (Density Functional Theory) calculations using slab models. We have determined and characterized the stable adsorption sites and have evaluated the charge transfer from TXF molecules into the surface. The simulation of the vibrational spectra for TXF and the fully deuterated TXF species has permitted to identify the fingerprints of both molecules on this surface.

This work was supported by the Ministerio de Educación y Ciencia (MEC), Spain, through projects CTQ2008-06549-C02-01 and FIS2006- 12117-C04-01 and by Generalitat de Catalunya (2009 SGR 462, SGR00909 and XRQTC).

6 páginas, 4 figuras, 1 tabla.

Peer reviewed

Related Organizations

Spanish National Research Council
Spain
Universitat Rovira i Virgili
Spain

Keywords

Density functional calculations, Vibrations of adsorbed molecules, Ag(110), Tetrathiafulvalene, Chemisorption, Tetraselenafulvalene

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