http://www.cnr.it/ontology/cnr/individuo/prodotto/ID34607

Valence-band electronic structure of iron phthalocyanine: An experimental and theoretical photoelectron spectroscopy study (Articolo in rivista)

Type

Prodotto della ricerca (Classe)
Articolo in rivista (Classe)

Label

Valence-band electronic structure of iron phthalocyanine: An experimental and theoretical photoelectron spectroscopy study (Articolo in rivista) (literal)

Anno

2011-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

10.1063/1.3554212 (literal)

Alternative label

B. Brena a, C. Puglia a, M. de Simone b, M. Coreno c, K. Tarafder a, V. Feyer d, R. Banerjee e, E. Göthelid 1, B. Sanyal 1, P.M. Oppeneer 1, and O. Eriksson 1 (2011)
Valence-band electronic structure of iron phthalocyanine: An experimental and theoretical photoelectron spectroscopy study
in The Journal of chemical physics; American Institute Of Physics (AIP), Melville (Stati Uniti d'America)
(literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

B. Brena a, C. Puglia a, M. de Simone b, M. Coreno c, K. Tarafder a, V. Feyer d, R. Banerjee e, E. Göthelid 1, B. Sanyal 1, P.M. Oppeneer 1, and O. Eriksson 1 (literal)

Pagina inizio

074312 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

http://jcp.aip.org/resource/1/jcpsa6/v134/i7/p074312_s1 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

134 (literal)

Rivista

?The ?Journal of chemical physics (Rivista)

Note

Scopus (literal)
ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

a. Uppsala Univ, Dept Phys & Astron, SE-75120 Uppsala, Sweden b. CNR IOM Lab TASC, I-34149 Trieste, Italy c. CNR IMIP, Lab Elettra, I-34149 Trieste, Italy d. Sincrotrone Trieste SCpA, I-34149 Trieste, Italy e. SN Bose Natl Ctr Basic Sci, Sector 3, Calcutta 98, W Bengal, India (literal)

Titolo

Valence-band electronic structure of iron phthalocyanine: An experimental and theoretical photoelectron spectroscopy study (literal)

Abstract

The electronic structure of iron phthalocyanine (FePc) in the valence region was examined within a joint theoretical-experimental collaboration. Particular emphasis was placed on the determination of the energy position of the Fe 3d levels in proximity of the highest occupied molecular orbital (HOMO). Photoelectron spectroscopy (PES) measurements were performed on FePc in gas phase at several photon energies in the interval between 21 and 150 eV. Significant variations of the relative intensities were observed, indicating a different elemental and atomic orbital composition of the highest lying spectral features. The electronic structure of a single FePc molecule was first computed by quantum chemical calculations by means of density functional theory (DFT). The hybrid Becke 3-parameter, Lee, Yang and Parr (B3LYP) functional and the semilocal 1996 functional of Perdew, Burke and Ernzerhof (PBE) of the generalized gradient approximation (GGA-) type, exchange-correlation functionals were used. The DFT/B3LYP calculations find that the HOMO is a doubly occupied pi-type orbital formed by the carbon 2p electrons, and the HOMO-1 is a mixing of carbon 2p and iron 3d electrons. In contrast, the DFT/PBE calculations find an iron 3d contribution in the HOMO. The experimental photoelectron spectra of the valence band taken at different energies were simulated by means of the Gelius model, taking into account the atomic subshell photoionization cross sections. Moreover, calculations of the electronic structure of FePc using the GGA+U method were performed, where the strong correlations of the Fe 3d electronic states were incorporated through the Hubbard model. Through a comparison with our quantum chemical calculations we find that the best agreement with the experimental results is obtained for a U(eff) value of 5 eV. (literal)

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