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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 …
American Chemical Society
Publication date: 
3 Nov 2011

Aleksandrs Terentjevs, Mary P Steele, Michael L Blumenfeld, Nahid Ilyas, Leah L Kelly, Eduardo Fabiano, Oliver LA Monti, Fabio Della Sala

Biblio References: 
Volume: 115 Issue: 43 Pages: 21128-21138
The Journal of Physical Chemistry C