The electronic structures and atomic interaction parameters of a series of nonchiral (n,n) and (n,0) nanotubes, as well as fullerene-like molecules based on isoelectronic TiO2 and ZrS2, are predicted by quantum-chemical methods. These characteristics are studied as a function of the type of atomic configuration, size, and chemical composition of nanostructures. The results are compared to the electronic properties of crystalline titanium dioxide and zirconium disulfide.
Язык оригиналаАнглийский
Страницы (с-по)244-251
Число страниц8
ЖурналRussian Journal of Inorganic Chemistry
Том49
Номер выпуска2
СостояниеОпубликовано - 2004

    Предметные области ASJC Scopus

  • Materials Science (miscellaneous)
  • Inorganic Chemistry
  • Physical and Theoretical Chemistry

    Предметные области WoS

  • Химия, Неорганическая и ядерная

ID: 44358471