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Experimental and computational studies of Si-doped fullerenes

  • I. M. L. Billas
  • F. Tast
  • W. Branz
  • N. Malinowski
  • M. Heinebrodt
  • T. P. Martin
  • M. Boero
  • C. Massobrio
  • M. Parrinello
Conference paper

Abstract

Silicon in-cage doped fullerenes result from laser-induced photofragmentation of mixed clusters of composition C60 Si x . These parent clusters are produced in a low pressure condensation cell, through the mixing of silicon vapor with a vapor containing the preformed C60 molecules. The geometric and the electronic structures of fullerenes substitutionally doped with one and two silicon atoms are studied by ab-initio calculations within density functional theory.

PACS

36.40.−c Atomic and molecular clusters 61.48.+c Fullerene and fullerene-related mterials 71.24.−Hq Electronic structure of clusters and nanoparticles 

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Copyright information

© Springer-Verlag Italia 1999

Authors and Affiliations

  • I. M. L. Billas
    • 1
  • F. Tast
    • 1
  • W. Branz
    • 1
  • N. Malinowski
    • 1
  • M. Heinebrodt
    • 1
  • T. P. Martin
    • 1
  • M. Boero
    • 3
  • C. Massobrio
    • 2
  • M. Parrinello
    • 1
  1. 1.Max-Planck Institut für FestkörperphysikStuttgartGermany
  2. 2.IPCMS-GEMMEStrasbourgFrance
  3. 3.JRCAT-ATPibaraki 305, Tsukuba-shiJapan

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