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JOURNAL ARTICLE
RESEARCH SUPPORT, U.S. GOV'T, NON-P.H.S.
Wire versus tube: stability of small one-dimensional ZnO nanostructures.
Nano Letters 2007 August
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.
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