Zinc oxide nanotubes: An ab initio investigation of their structural, vibrational, elastic, and dielectric properties

Structural, vibrational, elastic, and dielectric properties of ZnO single-walled nanotubes are investigated theoretically. Calculations are carried out by using a Gaussian basis set and the B3LYP hybrid functional as implemented in the periodic ab initio CRYSTAL code. Nanotubes with increasing radius display asymptotic limits to the infinite monolayer. One soft phonon mode is recognized, whose vibration frequency is shown to be connected to the elastic constant C-11 of the monolayer as the 1D -> 2D transition is approached. The value of Young's elastic modulus of the nanotubes denotes a remarkable flexibility. Electronic and ionic contributions to the polarizability turn out to be comparable in magnitude. In particular, geometry relaxations at increasing radii show large influence on the transverse vibrational polarizability. (C) 2013 AIP Publishing LLC.