| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5423655 | Surface Science | 2011 | 6 Pages |
Abstract
We have studied the adsorption properties of the Ï-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.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
B. Martorell, J. Fraxedas, A. Clotet,