The electronic characterization of biphenylene-Experimental and theoretical insights from core and valence level spectroscopy
2015 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 142, no 7, 074305Article in journal (Refereed) Published
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 Delta 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.
Place, publisher, year, edition, pages
2015. Vol. 142, no 7, 074305
Other Physics Topics
IdentifiersURN: urn:nbn:se:uu:diva-251526DOI: 10.1063/1.4907723ISI: 000350547500018PubMedID: 25702013OAI: oai:DiVA.org:uu-251526DiVA: diva2:807144