Different mechanical properties of the pristine and hydrogen passivated ZnO nanowires

We comparatively calculate the Young’s moduli of the pristine and the hydrogen passivated ZnO nanowires using the first-principles approaches. It is found that the pristine nanowire has the higher Young’s modulus, but the corresponding hydrogen passivated nanowire has the lower Young’s modulus than that of bulk ZnO. The physical origin of the opposite tendency can be attributed to both the different surface relaxations of the two kinds of ZnO nanowires and the core nonlinear effect.