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

B. Amin; S. Nazir; U. Schwingenschloegl

doi:10.1038/srep01705

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

Journal article

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

B. Amin, S. Nazir and U. Schwingenschloegl

Scientific reports, Vol.3(1), p.1705

23/04/2013

DOI: https://doi.org/10.1038/srep01705

PMCID: PMC3632879

Abstract

Multidisciplinary Sciences

Science & Technology

Science & Technology - Other Topics

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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Title: Molecular distortion and charge transfer effects in ZnPc/Cu(111)
Creators - without role: B. Amin - King Abdullah University of Science and Technology
S. Nazir - King Abdullah University of Science and Technology
U. Schwingenschloegl - KAUST, Phys Sci & Engn Div, Thuwal 239556900, Saudi Arabia
Publication Details: Scientific reports, Vol.3(1), p.1705
Publisher: Springer Nature
Number of pages: 6
Identifiers: 9943984708331
Academic Unit: King Abdullah University of Science & Technology
Language: English
Resource Type: Journal article