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Title

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

AuthorsMartorell, Benjamí; Fraxedas, J. ; Clotet, Anna
KeywordsTetrathiafulvalene
Tetraselenafulvalene
Ag(110)
Density functional calculations
Chemisorption
Vibrations of adsorbed molecules
Issue DateJan-2011
PublisherElsevier
CitationSurface Science 605(1-2): 187-192 (2011)
AbstractWe 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.
Description6 páginas, 4 figuras, 1 tabla.
Publisher version (URL)http://dx.doi.org/10.1016/j.susc.2010.10.018
URIhttp://hdl.handle.net/10261/48923
DOI10.1016/j.susc.2010.10.018
ISSN0039-6028
Appears in Collections:(CIN2) Artículos
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