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

B. Martorell; J. Fraxedas; A. Clotet

doi:10.1016/j.susc.2010.10.018

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

B. Martorell, J. Fraxedas, A. Clotet

Research output: Contribution to journal › Article › Research › peer-review

3 Citations (Scopus)

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. © 2010 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	187-192
Journal	Surface Science
Volume	605
Issue number	1-2
DOIs	https://doi.org/10.1016/j.susc.2010.10.018
Publication status	Published - 1 Jan 2011

Keywords

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

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title = "Tetrathia- and tetraselenafulvalene adsorbed on Ag(110): A theoretical study",

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. {\textcopyright} 2010 Elsevier B.V. All rights reserved.",

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

author = "B. Martorell and J. Fraxedas and A. Clotet",

year = "2011",

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day = "1",

doi = "10.1016/j.susc.2010.10.018",

language = "English",

volume = "605",

pages = "187--192",

journal = "Surface Science",

issn = "0039-6028",

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TY - JOUR

T1 - Tetrathia- and tetraselenafulvalene adsorbed on Ag(110): A theoretical study

AU - Martorell, B.

AU - Fraxedas, J.

AU - Clotet, A.

PY - 2011/1/1

Y1 - 2011/1/1

N2 - 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. © 2010 Elsevier B.V. All rights reserved.

AB - 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. © 2010 Elsevier B.V. All rights reserved.

KW - Ag(110)

KW - Chemisorption

KW - Density functional calculations

KW - Tetraselenafulvalene

KW - Tetrathiafulvalene

KW - Vibrations of adsorbed molecules

U2 - 10.1016/j.susc.2010.10.018

DO - 10.1016/j.susc.2010.10.018

M3 - Article

VL - 605

SP - 187

EP - 192

JO - Surface Science

JF - Surface Science

SN - 0039-6028

IS - 1-2

ER -