Molecular distortion and charge transfer effects in ZnPc/Cu(111)

The adsorption geometry and electronic properties of a zinc-phthalocyanine molecule on a Cu(111) substrate are studied by density functional theory. In agreement with experiment, we find remarkable distortions of the molecule, mainly as the central Zn atom tends towards the substrate to minimize the...

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Autores principales: Amin, B., Nazir, S., Schwingenschlögl, U.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2013
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3632879/
http://dx.doi.org/10.1038/srep01705
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author Amin, B.
Nazir, S.
Schwingenschlögl, U.
author_facet Amin, B.
Nazir, S.
Schwingenschlögl, U.
author_sort Amin, B.
collection PubMed
description The adsorption geometry and electronic properties of a zinc-phthalocyanine molecule on a Cu(111) substrate are studied by density functional theory. In agreement with experiment, we find remarkable distortions of the molecule, mainly as the central Zn atom tends towards the substrate to minimize the Zn-Cu distance. As a consequence, the Zn-N chemical bonding and energy levels of the molecule are significantly modified. However, charge transfer induces metallic states on the molecule and therefore is more important for the ZnPc/Cu(111) system than the structural distortions.
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spelling pubmed-36328792013-04-23 Molecular distortion and charge transfer effects in ZnPc/Cu(111) Amin, B. Nazir, S. Schwingenschlögl, U. Sci Rep Article The adsorption geometry and electronic properties of a zinc-phthalocyanine molecule on a Cu(111) substrate are studied by density functional theory. In agreement with experiment, we find remarkable distortions of the molecule, mainly as the central Zn atom tends towards the substrate to minimize the Zn-Cu distance. As a consequence, the Zn-N chemical bonding and energy levels of the molecule are significantly modified. However, charge transfer induces metallic states on the molecule and therefore is more important for the ZnPc/Cu(111) system than the structural distortions. Nature Publishing Group 2013-04-23 /pmc/articles/PMC3632879/ http://dx.doi.org/10.1038/srep01705 Text en Copyright © 2013, Macmillan Publishers Limited. All rights reserved http://creativecommons.org/licenses/by-nc-nd/3.0/ This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported License. To view a copy of this license, visit http://creativecommons.org/licenses/by-nc-nd/3.0/
spellingShingle Article
Amin, B.
Nazir, S.
Schwingenschlögl, U.
Molecular distortion and charge transfer effects in ZnPc/Cu(111)
title Molecular distortion and charge transfer effects in ZnPc/Cu(111)
title_full Molecular distortion and charge transfer effects in ZnPc/Cu(111)
title_fullStr Molecular distortion and charge transfer effects in ZnPc/Cu(111)
title_full_unstemmed Molecular distortion and charge transfer effects in ZnPc/Cu(111)
title_short Molecular distortion and charge transfer effects in ZnPc/Cu(111)
title_sort molecular distortion and charge transfer effects in znpc/cu(111)
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3632879/
http://dx.doi.org/10.1038/srep01705
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AT nazirs moleculardistortionandchargetransfereffectsinznpccu111
AT schwingenschloglu moleculardistortionandchargetransfereffectsinznpccu111

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