MRS Proc. 2001 DOI: 10.1557/proc-706-z9.2.1 View full text
Zdeněk Slanina, Filip Uhlík

Abstract: AbstractVery recently, narrow nanotubes have been observed with a diameter of 5 Å and even with a diameter of 4 Å. It has been supposed that the narrow nanotubes are closed by fragments of C36 and C20 fullerenes. The contribution reports computations on related model nanotubes with stoichiometries like C84, C96 or C80. Computations are carried out at the PM3 (Parametric Method 3), SaM1 (Semi-Ab-Initio Model 1), HF/4-31G (Hartree-Fock SCF approach with the standard 4-31G basis set), and B3LYP/6-31G* (Becke's th…

expand abstract