Atomic structure and electronic properties of nanopeapods: Isomers of endohedral dititanofullerenes Ti-2@C-80 in carbon nanotubes

作者：Enyashin A N^*; Ivanovskii A L

来源：Russian Journal of Inorganic Chemistry, 2006, 51(9): 1483-1492.

DOI：10.1134/S0036023606090129

The atomic structure, charge and electronic parameters, and energies of formation of new "hybrid" nanostructures-nanopeapods Ti-2@C-80@C-NTs, regular linear ensembles of seven isomers of endohedral dititanofullerenes Ti-2@C-80 encapsulated into a carbon zigzag (19.0) nanotube-have been calculated by the self-consistent density functional tight-binding method (DFTB). The results are discussed in comparison to the "free" isomers of C-80 fullerenes and Ti-2@C-80 endofullerenes, as well as to all-carbon nanopeapods, i.e., C-80 isomers inside a carbon nanotube (C-80@C-NT). It is demonstrated that the type of Ti-2@C-80 isomer determines the energy effect of its encapsulation into the tube (exo-or endothermic), the orientational arrangement of end-ofullerenes in the tube, the charge states of the Ti-2@C-80 and tube atoms, and the electronic properties of nanopeapods (semiconducting or metallic).

• 出版日期2006-9