Characterization of the electronic structure of C50Cl10 by means of soft x-ray spectroscopies
2005 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 123, no 24, 244305-1-244305-4 p.Article in journal (Refereed) Published
The electronic structure of the last synthesized fullerene molecule, the C50Cl10, has been characterized by theoretical simulation of x-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and near-edge x-ray-absorption fine structure. All the calculations were performed at the gradient-corrected and hybrid density-functional theory levels. The combination of these techniques provides detailed information about the valence band and the unoccupied molecular orbitals, as well as about the carbon core orbitals.
Place, publisher, year, edition, pages
2005. Vol. 123, no 24, 244305-1-244305-4 p.
Band structure, Characterization, Computer simulation, Electronic structure, Molecular orientation, Ultraviolet spectroscopy, X ray photoelectron spectroscopy, Gradient-corrected theory, Hybrid density-functional theory, Molecular orbitals, Valence bands
IdentifiersURN: urn:nbn:se:kth:diva-5938DOI: 10.1063/1.2137317ISI: 000234340100010ScopusID: 2-s2.0-29744465112OAI: oai:DiVA.org:kth-5938DiVA: diva2:10477
QC 20100929. Uppdaterad från manuskript till artikel (20100929).2005-09-052005-09-052010-09-29Bibliographically approved