An ab -Initio Study of Stability Dependence on Structure of Zinc oxide Nanowires .

Abstract

The performed study has explored structural dependence of stability for different proposed shapes for Zinc Oxide nanowires by using pseudopotentials DFT calculations. 2-atom linear, 2-atom zigzag, 4-atom square and 6-atom hexagonal nanowire are the four different shapes under consideration and the study has been performed by using ABINIT code. Our findings indicate that 2 atom zigzag shaped nanowire has shown greatest stability