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Chiral Organization and Charge Redistribution in Chloroaluminum Phthalocyanine on Au(111) Beyond the Monolayer

AutorMatencio, Sonia ; Palacios Rivera, Rogger; Martínez, José I. ; Ocal, Carmen ; Barrena, Esther
Palabras claveDipole antennas
Electronic structure
Monolayers
Atomistic simulations
Charge redistribution
Dipolar approximations
Non-planar molecules
Surface work functions
Fecha de publicación26-jun-2018
EditorAmerican Chemical Society
CitaciónJournal of Physical Chemistry C 122(28): 16033-16041 (2018)
ResumenThe nontrivial effect of molecular dipoles on the surface work function of metals is explored for the unidirectional ordered arrays forming the first and second layers of chloroaluminum phthalocyanine on Au(111). This phthalocyanine is a nonplanar molecule with permanent electric dipole perpendicular to its molecular π-plane that can adopt two distinct configurations (Cl-up and Cl-down) when adsorbed on surfaces. The ordered array forming the first layer is known to consist of all Cl-up molecules, whereas the less-studied second layer is formed by molecules in the Cl-down configuration. The inverted orientation of the molecules in these two layers constitutes our benchmark system to investigate the influence of the dipole array orientation on the surface work function. The present study includes an experimental and theoretical approach that combines diverse imaging and spectroscopic scanning probe microscopies, in ultrahigh vacuum, with first-principles density functional theory-based atomistic simulations. Experiment and theory show a chiral organization transferred from the first layer to the growing film that is reflected in the electronic structure. We demonstrate that the obtained surface work function changes are smaller in magnitude than expected from a dipolar approximation because of charge rearrangement at and beyond the monolayer. We provide understanding of the crucial interplay between the interlayer and organic/metal interactions and quantify their effect on the electron density distribution and on the work function changes.
Versión del editorhttp://dx.doi.org/10.1021/acs.jpcc.8b02385
URIhttp://hdl.handle.net/10261/167642
DOI10.1021/acs.jpcc.8b02385
ISSN1932-7447
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