Valence electronic structure of the indene molecule: Experiment vs. GW calculations

Luigi Ermenegildo Sangaletti, Patrizia Borghetti, P Umari, C Castellarin Cudia, V Feyer, G Di Santo, G Stenuit, A. Goldoni

Risultato della ricerca: Contributo in rivistaArticolo in rivistapeer review

7 Citazioni (Scopus)

Abstract

We investigate the valence electronic properties in the gas phase of the indene molecule, which is one of the simplest polycyclic aromatic hydrocarbons, with photoemission spectroscopy using synchrotron light and through first-principles calculations using a many-body perturbation theory GW approach. We found an excellent agreement between theory and experiment. This allows us to assign to the peaks appearing in the photoemission spectrum the calculated molecular orbitals
Lingua originaleEnglish
pagine (da-a)960-963
Numero di pagine4
RivistaPHYSICA STATUS SOLIDI B-BASIC RESEARCH
Volume248
DOI
Stato di pubblicazionePubblicato - 2011

Keywords

  • GW approach
  • density functional theory
  • indene
  • photoemission spectroscopy

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