Structures and Aromaticity as Functions of Length and Width for Silicon-Carbon vs. Carbon Nanotubes at DFT

Optimization of finite-length armchair single-wall silicon carbon nanotubes (SiCNTs), with alternating carbon and silicon bonds, exhibit only one structural network, whereas the carbon nanotubes (CNTs) show three different classes of networks-as their tubes elongate. Specifically, the strong ring currents, bond length variations, and the abrupt changes of =ELUMO-HOMO (as a function of length) which are reported for CNTs vanish in our SiCNTs. The binding energy per atom also increases for all types of nanotubes which vary longitudinally and those which differ diagonally.

Keywords:

Silicon carbon nanotube , Armchair nanotube , Aromaticity , NICS