Systematic study of foreign-atom-doped fullerenes by using a nuclear recoil method and their MD simulation

T. Ohtsuki, K. Ohno, K. Shiga, Y. Kawazoe, Y. Maruyama, K. Masumoto

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

The formation of atom-doped fullerenes has been investigated by using several types of radionuclides produced by nuclear reactions. It was found that the endohedral fullerenes (Kr@C60, Xe@C60) and their dimers, furthermore, heterofullerenes, such as AsC59, GeC59 and their dimers, are produced by a recoil process following nuclear reactions. Other nuclear reaction products (Na, Ca, Sc, etc.) may destroy most of the fullerene cage in the same process. Carrying out ab initio molecular-dynamics simulations based on an all-electron mixed-basis approach, we confirmed that the formation of Kr- (or Xe-) atom-doped endohedral fullerenes and of substitutional heterofullerenes doped with an As atom is really possible. The experimental and theoretical results indicate that the chemical nature of doping atoms is important in the formation of foreign-atom-doped fullerenes.

Original languageEnglish
Pages (from-to)2834-2842
Number of pages9
JournalJournal of Chemical Physics
Volume112
Issue number6
DOIs
Publication statusPublished - 2000 Feb 8

ASJC Scopus subject areas

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

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