Abstract
In this article, the density functional theory is applied to investigate the mechanical properties of single-walled nanotubes of group IV of periodic table including carbon nanotube, silicon nanotube, germanium nanotube and stanene nanotube. (10,10) armchair nanotube is selected for the investigation. By establishing a link between potential energy expressions in the molecular and structural mechanics, a finite element approach is proposed for modeling the nanotubes. In the proposed model, the nanotubes are considered as an assemblage of beam elements. Young’s modulus of the nanotubes is computed by the proposed finite element model. Young's modulus of carbon, silicon, germanium, and tin nanotubes are obtained as 1029, 159.82, 83.23 and 18.15 GPa respectively, using the density functional theory. Also, the finite element approach gives the values as 1090, 154.67, 85.2 and 82.6 GPa respectively. It is shown that the finite element model can predict the results of the density functional theory with a good accuracy.
Comparison of Finite Element Approach and LCAO Analysis with SIWB Method for a Molecule Including an Anion in a Discrete Variational Density Functional Theory
