Predicted stability of a new azafullerene molecule, C48N12
2001 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 340, no 3-4, 227-231 p.Article in journal (Refereed) Published
Optimized geometries and total energies of a series of azafullerenes, C60−2nN2n, have been calculated by density functional theory using B3LYP/6-31G*. The minimum total energy of C58N2 is the isomer with a pair of N atoms sitting in the (1,4) positions of the fullerene. Maximum relative stability in the series is obtained for the isomer of C48N12 with one N per pentagon and S6 point group symmetry. The nitrogen content in C48N12 is in close agreement with the observed nitrogen concentration in fullerene-like onions of CNx. C48N12 is iso-electronic with C-60-12 and has an ionization potential which is 1.6 eV lower than that of C60.
Place, publisher, year, edition, pages
2001. Vol. 340, no 3-4, 227-231 p.
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-47360DOI: 10.1016/S0009-2614(01)00418-3ISI: 000169234100005OAI: oai:DiVA.org:liu-47360DiVA: diva2:268256