The atomic nature of endohedrally encapsulated nitrogen N@C 60 studied by density functional and Hartree-Fock methods

Research output: Journal PublicationArticlepeer-review

60 Citations (Scopus)

Abstract

An amazing resilience of the atomic properties of nitrogen encapsulated within buckminsterfullerene have been experimentally and theoretically observed in previous studies. Computations on the N@C60 system using correlated and non-correlated methods are presented to investigate the extent which the encapsulated nitrogen is independent of the buckminsterfullerene cage, and in what sense does the nitrogen remain 'atomic'. The results indicate the endohedral nitrogen-buckminsterfullerene interaction is repulsive and the nitrogen charge cloud is shown to be contracted with respect to its free atom counterpart.

Original languageEnglish
Pages (from-to)567-572
Number of pages6
JournalChemical Physics Letters
Volume326
Issue number5-6
DOIs
Publication statusPublished - 25 Aug 2000
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy (all)
  • Physical and Theoretical Chemistry

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