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Title: The electronic characterization of biphenylene—Experimental and theoretical insights from core and valence level spectroscopy

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 ΔSCF 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.
Authors:
; ; ; ;  [1] ;  [2] ;  [3] ;  [4] ;  [2] ;  [5]
  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. (Italy)
Publication Date:
OSTI Identifier:
22416147
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 7; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION SPECTROSCOPY; ASYMMETRY; ATOMS; BIPHENYL; CARBON; COMPARATIVE EVALUATIONS; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; EV RANGE; HOLES; HYBRIDIZATION; MOLECULES; NAPHTHALENE; PHOTONS; POTENTIALS; PROBES; VALENCE; X-RAY PHOTOELECTRON SPECTROSCOPY; X-RAY SPECTROSCOPY