Ab initio study of ZnO hollow nanowires

A.D.T. Baptista, J.T. Arantes
Universidade Federal do ABC, BR

Keywords: hollow nanowires, ab initio


Nowadays, one of the most important topics among the science research is the investigation of nano structured materials, due to the possibility to obtain the best of the quantum confinement effect and the surface states increase importance in different areas and applications. In this direction ZnO nanostructures are good candidates. Our study are related to ZnO hollow nanowire structures based on total energy ab initio calculations based on spin-polarized density functional theory within the local density approximation (LDA). Our results indicates that there are a concentric pining of the energy states related to the nanowires atomic layers. We calculate a nanowire coalescence as observed in many experimental works. This is a process that depends on the number of layers and the diameter of the nanowire. Small diameters show a tube formation related to the coalescence effect.