First Principles Calculations of the Electronic and Structural Properties of SnO Nanotubes and Nanorods
|Periodical||Journal of Nano Research (Volume 5)|
|Main Theme||Journal of Nano Research Vol. 5|
|Citation||Fernando Alvarez-Ramírez, 2009, Journal of Nano Research, 5, 47|
|Online since||February, 2009|
|Keywords||Ab Initio Calculation, Nanorod, Nanotube, TiN Oxide|
A theoretical study of the electronic and structural properties of single wall SnO one dimensional (1D) nanotubes and nanorods is presented in models with arm chair (n,0) and zig-zag (n,n) chirality. The nanonotube and nanorod models were built setting periodic boundary conditions along the axis of the 1D structures. In both cases, nanotubes and nanorods, the geometry was optimized keeping the periodic cell dimensions constant and relaxing the atomic positions through DFT calculations carried out for various k points, and using the GGA-PW91 functional. The surface charge characteristics of the systems were mapped with the Hirshfeld charge, showing a small tendency towards to increase the outer tin atomic charges, and to reduce the inner oxygen atomic charges of the nanotube with regard to the flat bulk structure charges. The nanotubes shows stable configurations in both chiralities, whereas the nanorod geometry shows a stable configuration only in the (n,0) chirality. The conduction properties were studied as function of the curvature of the 1D tin monoxide structures through the total density of states and the band gap observing a tendency to the larger the nanotube radius the larger band gap.