Electronic structures of azafullerene C48N12
2003 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 119, no 14, 7139-7144 p.Article in journal (Refereed) Published
Two recently proposed low-energy azafullerene C48N12 isomers have been theoretically characterized using x-ray spectroscopies. The x-ray photoelectron spectroscopy, the near-edge absorption fine structure, the x-ray emission spectroscopy, and the ultraviolet photoelectron spectroscopy for both isomers have been predicted at the gradient-corrected density functional theory level. These spectroscopies together give a comprehensive insight of the electronic structure on the core, valence, and unoccupied orbitals. They have also provided a convincing way for identifying the isomer structures.
Place, publisher, year, edition, pages
2003. Vol. 119, no 14, 7139-7144 p.
Absorption spectroscopy, Electron energy levels, Electronic structure, Emission spectroscopy, Isomers, Probability density function, Ultraviolet spectroscopy, X ray photoelectron spectroscopy, Isomer structures, Near edge absorption fine structure, Ultraviolet photoelectron spectroscopy
IdentifiersURN: urn:nbn:se:kth:diva-5937DOI: 10.1063/1.1605935ISI: 000185575700020OAI: oai:DiVA.org:kth-5937DiVA: diva2:10476
QC 201009292005-09-052005-09-052010-09-29Bibliographically approved