2004/03/01 by H. Vazquez, H Vázquez, R. Oszwaldowski +11 · 2 citations
Chemistry · Engineering · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Spectroscopy and Quantum Chemical Studies #Surface Chemistry and Catalysis #cond-mat.mtrl-sci
paper · pdf · doi:10.1209/epl/i2003-10131-2
published as Europhys. Lett., 65 (6), pp. 802-808 (2004), http://www.edpsciences.org/articles/epl/abs/2004/06/epl8070/epl8070.html · 6 pages
openalex publication_date 2004/03/01 · arxiv created 2004/05/21 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/30
The formation of a metal/PTCDA (3, 4, 9, 10-perylenetetracarboxylic dianhydride) interface barrier is analyzed using weak-chemisorption theory. The electronic structure of the uncoupled PTCDA molecule and of the metal surface is calculated. Then, the induced density of interface states is obtained as a function of these two electronic structures and the interaction between both systems. This induced density of states is found to be large enough (even if the metal/PTCDA interaction is weak) for the definition of a Charge Neutrality Level for PTCDA, located 2.45 eV above the highest occupied molecular orbital. We conclude that the metal/PTCDA interface molecular level alignment is due to the electrostatic dipole created by the charge transfer between the two solids.