Abstract

We investigate the interfacial electronic structure of the dipolar organic semiconductor vanadyl naphthalocyanine on Au(111) in a combined computational and experimental approach to understand the role of the permanent molecular dipole moment on energy-level alignment at this interface. First-principles Density Functional Theory (DFT) calculations on such large systems are challenging, due to the large computational cost and the need to accurately consider dispersion interactions. Our DFT results with dispersion correction show a molecular deformation upon adsorption but no strong chemical bond formation. Ultraviolet photoelectron spectroscopy measurements show a considerable workfunction change of -0.73(2) eV upon growth of the first monolayer, which is well reproduced by the DFT calculations. This shift originates from a large electron density "push-back" effect at the gold surface, whereas the large out-of-plane vanadyl dipole moment plays only a minor role.

Autore Pugliese

• Fabiano Eduardo , Della Sala Fabio

Tutti gli autori

• A. Terentjevs; M. P. Steele; M. L. Blumfeld; N. Ilyas; L. L. Kelly; E. Fabiano; O. L. A. Monti; F. Della Sala

Titolo volume/Rivista

Journal of physical chemistry. C.

Anno di pubblicazione

2011

ISSN

1932-7455

ISBN

Non Disponibile

Numero di citazioni Wos

Nessuna citazione

Ultimo Aggiornamento Citazioni

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Numero di citazioni Scopus

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Ultimo Aggiornamento Citazioni

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Settori ERC

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Codici ASJC

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