A tight-binding treatment for 13C NMR spectra of fullerenes

T. Heine, G. Seifert, P. W. Fowler, F. Zerbetto

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Abstract

The DFTB (density-functional based tight-binding) method is used as a basis for simulating 13C NMR spectra of fullerenes and fullerene molecules. Magnetic shieldings are computed as sums of orbital contributions with the IGLO (individual gauge for local orbitals) method. This method is applied to the experimentally characterized fullerenes from C60 to C84. With one scaling parameter, qualitative agreement with experimental patterns and discrimination between alternative isomeric possibilities are achieved. A correlation between local geometry and calculated shift for atoms in pentagon sites is reported.

Original languageEnglish
Pages (from-to)8738-8746
Number of pages9
JournalJournal of Physical Chemistry A
Volume103
Issue number43
Publication statusPublished - 1999 Dec 1

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All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

Heine, T., Seifert, G., Fowler, P. W., & Zerbetto, F. (1999). A tight-binding treatment for 13C NMR spectra of fullerenes. Journal of Physical Chemistry A, 103(43), 8738-8746.