The electronic characterization of biphenylene--Experimental and theoretical insights from core and valence level spectroscopy (Articolo in rivista)

Type
Label
  • The electronic characterization of biphenylene--Experimental and theoretical insights from core and valence level spectroscopy (Articolo in rivista) (literal)
Anno
  • 2015-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.4907723 (literal)
Alternative label
  • Johann Lüder1, Monica de Simone2, Roberta Totani3, Marcello Coreno4, Cesare Grazioli2,5, Biplab Sanyal1, Olle Eriksson1, Barbara Brena1 and Carla Puglia1 (2015)
    The electronic characterization of biphenylene--Experimental and theoretical insights from core and valence level spectroscopy
    in Journal of chemical physics online; AIP Publishing LLC, Melville, NY 11747 (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Johann Lüder1, Monica de Simone2, Roberta Totani3, Marcello Coreno4, Cesare Grazioli2,5, Biplab Sanyal1, Olle Eriksson1, Barbara Brena1 and Carla Puglia1 (literal)
Pagina inizio
  • 074305 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://scitation.aip.org/content/aip/journal/jcp/142/7/10.1063/1.4907723 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 142 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • 1 Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden 2 CNR-IOM, Laboratorio TASC, Sincrotrone Trieste, S.S. 14 Km 163.5, Basovizza, I-34149 Trieste, Italy 3 Department of Physical and Chemical Sciences, University of l'Aquila, Via Vetoio, 67100 l'Aquila, Italy 4 CNR-ISM, S.S. 14 Km 163.5, Basovizza, I-34149 Trieste, Italy 5 Department of Chemical and Pharmaceutical Sciences, University of Trieste, 34127 Trieste, Italy (literal)
Titolo
  • The electronic characterization of biphenylene--Experimental and theoretical insights from core and valence level spectroscopy (literal)
Abstract
  • In this paper, we provide detailed insights into the electronic structure of the gas phase biphenylene molecule through core and valence spectroscopy. By comparing results of X-ray Photoelectron Spectroscopy (XPS) measurements with ?SCF core-hole calculations in the framework of Density Functional Theory (DFT), we could decompose the characteristic contributions to the total spectra and assign them to non-equivalent carbon atoms. As a difference with similar molecules like biphenyl and naphthalene, an influence of the localized orbitals on the relative XPS shifts was found. The valence spectrum probed by photoelectron spectroscopy at a photon energy of 50 eV in conjunction with hybrid DFT calculations revealed the effects of the localization on the electronic states. Using the transition potential approach to simulate the X-ray absorption spectroscopy measurements, similar contributions from the non-equivalent carbon atoms were determined from the total spectrum, for which the slightly shifted individual components can explain the observed asymmetric features. (literal)
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