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

Bin Amin, Safdar Nazir, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

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.
Original languageEnglish (US)
JournalScientific Reports
Volume3
Issue number1
DOIs
StatePublished - Apr 23 2013

ASJC Scopus subject areas

  • General

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