Zinc oxide nanotubes: an ab initio investigation of their structural, vibrational, elastic, and dielectric properties. 2013

V Lacivita, and A Erba, and Y Noël, and R Orlando, and Ph D'Arco, and R Dovesi
Dipartimento di Chimica and Centre of Excellence Nanostructured Interfaces and Surfaces, Università di Torino, via Giuria 5, IT-10125 Torino, Italy. valentina.lacivita@unito.it

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 C11 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.

UI MeSH Term Description Entries

Related Publications

V Lacivita, and A Erba, and Y Noël, and R Orlando, and Ph D'Arco, and R Dovesi
December 2011, Journal of physics. Condensed matter : an Institute of Physics journal,
V Lacivita, and A Erba, and Y Noël, and R Orlando, and Ph D'Arco, and R Dovesi
May 2024, Nanoscale,
V Lacivita, and A Erba, and Y Noël, and R Orlando, and Ph D'Arco, and R Dovesi
June 2014, The Journal of chemical physics,
V Lacivita, and A Erba, and Y Noël, and R Orlando, and Ph D'Arco, and R Dovesi
March 2012, The journal of physical chemistry. A,
V Lacivita, and A Erba, and Y Noël, and R Orlando, and Ph D'Arco, and R Dovesi
November 2013, Nanotechnology,
V Lacivita, and A Erba, and Y Noël, and R Orlando, and Ph D'Arco, and R Dovesi
October 2023, Journal of molecular modeling,
V Lacivita, and A Erba, and Y Noël, and R Orlando, and Ph D'Arco, and R Dovesi
February 2018, Nanotechnology,
V Lacivita, and A Erba, and Y Noël, and R Orlando, and Ph D'Arco, and R Dovesi
December 2006, Physical chemistry chemical physics : PCCP,
V Lacivita, and A Erba, and Y Noël, and R Orlando, and Ph D'Arco, and R Dovesi
March 2024, ACS omega,
V Lacivita, and A Erba, and Y Noël, and R Orlando, and Ph D'Arco, and R Dovesi
July 2020, The journal of physical chemistry letters,
Copied contents to your clipboard!