Structure and Stability of Metal Oxide Nanowires

ORAL

Abstract

We present a comprehensive theoretical study --- within the framework of {\it ab initio} density functional theory method --- of the structural and stability properties of metal oxide nanowires. We consider nanowires with $\langle$100$\rangle$ growth direction with several diameters and surface facet configurations. A stability analysis of the results obtained for theses nanowires is used to determine the most stable geometries. We show that the perimeter of the nanowires is a meaningful dimensional parameter, and that the surface facets play a central role on the energetics of the nanowires. The results are compared to available experimental data.

Authors

  • De Nyago Tafen

    West Virginia University, Morgantown, WV

  • James P. Lewis

    West Virginia University, West Virginia University, Morgantown, WV, Dept. of Physics, West Virginia University