skip to main content
Tipo de recurso Mostra resultados com: Mostra resultados com: Índice

Simulation of molecular and electronic structure of polyhydrogenated ( n ,0)-tubulenes and their analogs intercalated with lithium

Gal'pern, E. ; Stankevich, I. ; Chistyakov, A. ; Chernozatonskii, L.

Russian Chemical Bulletin, 1999, Vol.48(11), pp.2039-2045 [Periódico revisado por pares]

Texto completo disponível

Citações Citado por
  • Título:
    Simulation of molecular and electronic structure of polyhydrogenated ( n ,0)-tubulenes and their analogs intercalated with lithium
  • Autor: Gal'pern, E. ; Stankevich, I. ; Chistyakov, A. ; Chernozatonskii, L.
  • Assuntos: tubulenes (carbon nanotubes) ; polyhydrogenated tubulenes ; polyhydrogenated tubulenes intercalated with Li ; molecular mechanics method ; quantum-chemical calculations ; EHT approximation ; crystal orbital method ; MNDO/PM3 method
  • É parte de: Russian Chemical Bulletin, 1999, Vol.48(11), pp.2039-2045
  • Descrição: Molecular and electronic structure of four polyhydrogenated ( n ,0)-tubulenes, namely, [−C 24 H 4 −] m ( 1 ), two isomers of composition [−C 28 H 4 −] m ( 2 and 3 ), and [−C 32 H 4 −] m ( 4 ) with n benzene rings in the cross section ( n =6, 7, 7, and 8, respectively), was simulated at m >1 ( m is the number of repeating fragemnts). It was assumed that hydrogen atoms are attached to all carbon atoms lying on the two most distant elements of the cylinders of the corresponding tubulenes. The energy band structures of macromolecules 1–4 and their Li-intercalated analogs [−C 24 H 4 Li−] m ( 5 ) [−C 28 H 4 Li−] m (two isomers, 6 and 7 ), and [−C 32 H 4 Li−] m ( 8 ), containing one Li atom per repeating unit at each center, were obtained in the EHT approximation by the crystal orbital method. Geometric parameters of repeating units of structures 1–8 were found after MNDO/PM3 optimization of the energies of hydrocarbon molecules C 72 H 24 , C 84 H 26 (two geometric isomers), and C 96 H 28 , containing three repeating units of corresponding tubulenes 1–4 each. The conductivity types of polyhydrogenated tubulenes 1–4 are the same as those of their precursors, (6,0)-, (7,0)-, and (8,0)-tubulenes. Dispersion curves of systems 5–8 are much the same as those of macromolecules 1–4 ; however, electron energy spectra of 5–8 possess metallic conductivity type and the positions of Fermi levels for these systems are higher than for compounds 1–4 .
  • Idioma: Inglês

Buscando em bases de dados remotas. Favor aguardar.