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Structure-dependent mechanical properties of ultrathin zinc oxide nanowires

Wen-Jay Lee1, Jee-Gong Chang1, Shin-Pon Ju2*, Meng-Hsiung Weng2 and Chia-Hung Lee2

Author Affiliations

1 National Center for High-Performance Computing, No. 28, Nan-Ke Third Road, Hsin-Shi, Tainan 74147, Taiwan

2 Department of Mechanical and Electro-Mechanical Engineering, Center for Nanoscience and Nanotechnology, National Sun Yat-sen University Kaohsiung, 804, Taiwan

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Nanoscale Research Letters 2011, 6:352  doi:10.1186/1556-276X-6-352

Published: 20 April 2011


Mechanical properties of ultrathin zinc oxide (ZnO) nanowires of about 0.7-1.1 nm width and in the unbuckled wurtzite (WZ) phase have been carried out by molecular dynamics simulation. As the width of the nanowire decreases, Young's modulus, stress-strain behavior, and yielding stress all increase. In addition, the yielding strength and Young's modulus of Type III are much lower than the other two types, because Type I and II have prominent edges on the cross-section of the nanowire. Due to the flexibility of the Zn-O bond, the phase transformation from an unbuckled WZ phase to a buckled WZ is observed under the tensile process, and this behavior is reversible. Moreover, one- and two-atom-wide chains can be observed before the ZnO nanowires rupture. These results indicate that the ultrathin nanowire possesses very high malleability.