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Electronic properties of CuPc and H2Pc: an experimental and theoretical study (Articolo in rivista)

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Electronic properties of CuPc and H2Pc: an experimental and theoretical study (Articolo in rivista) (literal)

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Nardi, Marco Vittorio; Detto, Francesca; Aversa, Lucrezia; Verucchi, Roberto; Salviati, Giancarlo; Iannotta, Salvatore; Casarin, Maurizio (2013)
Electronic properties of CuPc and H2Pc: an experimental and theoretical study
in PCCP. Physical chemistry chemical physics (Print); ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE,, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND (Regno Unito)
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Nardi, Marco Vittorio; Detto, Francesca; Aversa, Lucrezia; Verucchi, Roberto; Salviati, Giancarlo; Iannotta, Salvatore; Casarin, Maurizio (literal)

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http://pubs.rsc.org/en/Content/ArticleLanding/2013/CP/c3cp51224j#!divAbstract (literal)

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Istituto dei Materiali per l'Elettronica ed il Magnetismo, Consiglio Nazionale delle Ricerche IMEM-CNR, Via alla Cascata 56/C - Povo, 38123 Trento, Italy; b Institut fur Physik, Humboldt-Universitat zu Berlin, Newtonstrasse 15, 12489 Berlin, Germany E-mail: marco.nardi@physik.hu-berlin.de; c Istituto dei Materiali per l'Elettronica ed il Magnetismo, Consiglio Nazionale delle Ricerche, Parco Area delle Scienze 37/A, 43124 Parma, Italy; d Dipartimento di Scienze Chimiche, Università di Padova, Via F. Marzolo 1, 35121 Padova, Italy; e Istituto di Scienze e Tecnologie Molecolari del CNR, Via Marzolo 1, 35131 Padova, Italy (literal)

Titolo

Electronic properties of CuPc and H2Pc: an experimental and theoretical study (literal)

Abstract

Phthalocyanine (H2Pc) and its open-shell copper complex (CuPc) deposited on amorphous gold films have been studied by combining the outcomes of several synchrotron based spectroscopic tools (X-ray photoelectron spectroscopy, UV photoelectron spectroscopy and near-edge X-ray absorption fine structure, NEXAFS, spectroscopy) with those of density functional theory (DFT) calculations. The assignment of experimental evidence has been guided by the results of DFT numerical experiments carried out on isolated molecules. With specific reference to CuPc NEXAFS data collected at the N K-edge, they have been assigned by using the open-shell time-dependent DFT (TDDFT) in the framework of the zeroth order regular approximation (ZORA) scalar relativistic approach. The agreement between theory and experiment has been found to be satisfactory, thus indicating that the open-shell TDDFT (F. Wang and T. Ziegler, Mol. Phys., 2004, 102, 2585) may be used with some confidence to look into the X-ray absorption spectroscopy results pertinent to transition metal complexes. As far as the metal-ligand interaction is concerned, the combined use of NEXAFS spectroscopy and DFT outcomes ultimately testified the significant ionic contribution characterizing the bonding between the metal centre and the nitrogen atoms of the phthalocyanine coordinative pocket. (literal)

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