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Predicted stability of a new aza[60]fullerene molecule, C48N12
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.ORCID iD: 0000-0002-2837-3656
Frederick Seitz Materials Research Laboratory, University of Illinois at Urbana-Champaign, USA.
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
Abstract [en]

Optimized geometries and total energies of a series of aza[60]fullerenes, 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 [60]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.
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-47360DOI: 10.1016/S0009-2614(01)00418-3ISI: 000169234100005OAI: oai:DiVA.org:liu-47360DiVA: diva2:268256
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2017-12-13

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Stafström, SvenHultman, Lars

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