Novel Methods for Electronic Structure Calculations.


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Ricardo Faccio

Centro NanoMat, Facultad de Química, Universidad de la República, Montevideo, Uruguay
CINQUIFIMA, Espacio Interdisciplinario, Universidad de la República, Montevideo, Uruguay

Vinicius Zoldan, André A. Pasa

Laboratório de Filmes Finos e Superfícies, Universidade Federal de Santa Catarina, Florianópolis, Brazil


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Electronic Structure of Single Molecule Diodes

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Looking for single molecule electronic devices, we have investigated the charge transport properties of individual tetra-phenylporphyrin molecules on different substrates by ultrahigh-vacuum scanning tunneling microscopy and spectroscopy and by first-principles calculations. The tetra-phenylporphyrins with a Co atom (Co-TPP) or 2 hydrogens (H2-TPP) in the central macrocycle when deposited on Cu3Au(100) substrates showed a diode-like behavior with p and n type character, respectively. After removing the central hydrogens of H2-TPP molecule with the STM tip an ohmic behavior was measured. The rectifying effect was understood from the theoretical point of view by assuming for Co-TPP HOMO conduction and for H2-TPP LUMO conduction, both selectively elected by the hybridization of states between molecule and substrate surface.

[1] Vinícius Zoldan, Ricardo Faccio & André A. Pasa. “n and p type character of single molecule diodes“. Nature Scientific Reports (5) 8350, 1-8, 2015.
[2] Vinícius Zoldan, Chunlei Gao, Ricardo Faccio & André A. Pasa.“Coupling of Cobalt-Tetraphenylporphyrin Molecules to a Copper Nitride Layer“. Journal of Physical Chemistry C 117(31), 15984 - 15990, 2013

Ackwnoledgement: CSIC, PEDECIBA y ANII