Wire versus tube: Stability of small one-dimensional ZnO nanostructures

Authors

Xiao Shen, Stony Brook University
Philip B. Allen, Stony Brook University
James T. Muckerman, Brookhaven National Laboratory
James W. Davenport, Brookhaven National Laboratory
Jin Cheng Zheng, Brookhaven National Laboratory

Abstract

This paper presents first-principles calculations for ultrasmall ZnO one-dimensional nanostructures. The calculations were done on ZnO nanowires and single-walled nanotubes with n atoms per periodic unit, where one periodic unit is made up of two ZnO layers. The calculations show that, for small n, a single-walled nanotube has lower energy than a nanowire. A crossover point near n = 38 is predicted. Vibrations and vibrational entropy of competing structures is discussed. © 2007 American Chemical Society.

Publication Title

Nano Letters

Recommended Citation

Shen, X., Allen, P., Muckerman, J., Davenport, J., & Zheng, J. (2007). Wire versus tube: Stability of small one-dimensional ZnO nanostructures. Nano Letters, 7 (8), 2267-2271. https://doi.org/10.1021/nl070788k