Theoretical Study of the [5,5] Fullertube Chlorides with the Skew-Pentagonal-Pyramidal Addition Pattern

Abstract

Recently, a new family of fullerenes, also called fullertubes, was reported. Based on [5,5] fullertubes, a detailed investigation of chloro-derivatives C 30+30+10 n Cl 12 ( n= 0-13) with the Skew-Pentagonal-Pyramidal (SPP) addition pattern has been performed by density functional theory (DFT) calculations. Equilibrium Geometries, the stability and electronic features of these systems have been analyzed. As a comparison, the corresponding pristine fullertubes and single-walled nanotubes terminated by H atoms were also examined. The results showed that the geometries and electronic properties of SPP [5,5] fullertube chlorides are similar to the corresponding SWCN, indicating SPP chlorination can reduce the cap-edge effect and modify the chemical and physical properties of fullertubes.

Keywords: Fullertubes, Chlorination, SPP addition pattern, DFT