ELECTRONIC STRUCTURE OF T-JUNCTIONS OF CARBON NANOTUBES

  • A.P. POPOV
  • I.V. BAZHIN
  • E.S. BOGOSLAVSKAYA
Part of the NATO Security through Science Series A: Chemistry and Biology book series

Abstract

Equilibrium configurations, total energies, heats of formation, energies of HOMO and LUMO states, densities of one-electron states (DOS) and IR spectra of CNTs T-junctions of the various types are calculated by employing of PC Gamess version of semi-empirical quantum chemistry PM3-method.

Keywords

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Copyright information

© Springer 2007

Authors and Affiliations

  • A.P. POPOV
    • 1
  • I.V. BAZHIN
    • 1
  • E.S. BOGOSLAVSKAYA
    • 1
  1. 1.Department of education quality controlRostov State Pedagogical UniversityRostov-on-DonRussia

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