A DFT study of the adsorption of thiophene on Ni(1 0 0)

Florian Mittendorfer; Juergen Hafner

doi:10.1016/S0039-6028(01)01424-8

A DFT study of the adsorption of thiophene on Ni(1 0 0)

Florian Mittendorfer, Juergen Hafner

Computational Materials Physics

Publications: Contribution to journal › Article › Peer Reviewed

Abstract

The adsorption of thiophene on the (1 0 0) surface of nickel has been studied using ab initio local-density-functional calculations. Our technique is based on PAW-potentials, residuum minimization techniques for the calculation of the electronic ground state and of the Hellmann-Feynman forces, and on a conjugate-gradient technique for the optimization of the atomic structure. On the Ni(1 0 0) surface the adsorption leads to a strong chemisorption of the molecule and a disruption of the aromatic ring. Œ 2001 Elsevier Science B.V. All rights reserved.

Original language	English
Pages (from-to)	27-33
Number of pages	7
Journal	Surface Science
Volume	492
Issue number	1-2
DOIs	https://doi.org/10.1016/S0039-6028(01)01424-8
Publication status	Published - 2001

Austrian Fields of Science 2012

1030 Physics, Astronomy

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10.1016/S0039-6028(01)01424-8

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@article{1508ef5d793745cdb3e691c588586cf8,

title = "A DFT study of the adsorption of thiophene on Ni(1 0 0)",

abstract = "The adsorption of thiophene on the (1 0 0) surface of nickel has been studied using ab initio local-density-functional calculations. Our technique is based on PAW-potentials, residuum minimization techniques for the calculation of the electronic ground state and of the Hellmann-Feynman forces, and on a conjugate-gradient technique for the optimization of the atomic structure. On the Ni(1 0 0) surface the adsorption leads to a strong chemisorption of the molecule and a disruption of the aromatic ring. {\OE} 2001 Elsevier Science B.V. All rights reserved.",

author = "Florian Mittendorfer and Juergen Hafner",

note = "Zeitschrift: Surface Science DOI: 10.1016/S0039-6028(01)01424-8 Coden: SUSCA Affiliations: Institut f{\"u}r Materialphysik, Center for Computational Mat. Sci., Universit{\"a}t Wien, Sensengasse 8/12, A-1090 Vienna, Austria Adressen: Mittendorfer, F.; Institut f{\"u}r Materialphysik; Center for Computational Mat. Sci.; Universit{\"a}t Wien; Sensengasse 8/12 A-1090 Vienna, Austria; email: [email protected] Import aus Scopus: 2-s2.0-0035840936 22.10.2007: Datenanforderung 1935 (Import Sachbearbeiter) 22.10.2007: Datenanforderung 1936 (Import Sachbearbeiter)",

year = "2001",

doi = "10.1016/S0039-6028(01)01424-8",

language = "English",

volume = "492",

pages = "27--33",

journal = "Surface Science",

issn = "0039-6028",

publisher = "ELSEVIER SCIENCE BV",

number = "1-2",

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TY - JOUR

T1 - A DFT study of the adsorption of thiophene on Ni(1 0 0)

AU - Mittendorfer, Florian

AU - Hafner, Juergen

N1 - Zeitschrift: Surface Science DOI: 10.1016/S0039-6028(01)01424-8 Coden: SUSCA Affiliations: Institut für Materialphysik, Center for Computational Mat. Sci., Universität Wien, Sensengasse 8/12, A-1090 Vienna, Austria Adressen: Mittendorfer, F.; Institut für Materialphysik; Center for Computational Mat. Sci.; Universität Wien; Sensengasse 8/12 A-1090 Vienna, Austria; email: [email protected] Import aus Scopus: 2-s2.0-0035840936 22.10.2007: Datenanforderung 1935 (Import Sachbearbeiter) 22.10.2007: Datenanforderung 1936 (Import Sachbearbeiter)

PY - 2001

Y1 - 2001

N2 - The adsorption of thiophene on the (1 0 0) surface of nickel has been studied using ab initio local-density-functional calculations. Our technique is based on PAW-potentials, residuum minimization techniques for the calculation of the electronic ground state and of the Hellmann-Feynman forces, and on a conjugate-gradient technique for the optimization of the atomic structure. On the Ni(1 0 0) surface the adsorption leads to a strong chemisorption of the molecule and a disruption of the aromatic ring. Œ 2001 Elsevier Science B.V. All rights reserved.

AB - The adsorption of thiophene on the (1 0 0) surface of nickel has been studied using ab initio local-density-functional calculations. Our technique is based on PAW-potentials, residuum minimization techniques for the calculation of the electronic ground state and of the Hellmann-Feynman forces, and on a conjugate-gradient technique for the optimization of the atomic structure. On the Ni(1 0 0) surface the adsorption leads to a strong chemisorption of the molecule and a disruption of the aromatic ring. Œ 2001 Elsevier Science B.V. All rights reserved.

U2 - 10.1016/S0039-6028(01)01424-8

DO - 10.1016/S0039-6028(01)01424-8

M3 - Article

SN - 0039-6028

VL - 492

SP - 27

EP - 33

JO - Surface Science

JF - Surface Science

IS - 1-2

ER -

A DFT study of the adsorption of thiophene on Ni(1 0 0)

Abstract

Austrian Fields of Science 2012

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