Wire versus tube: stability of small one-dimensional ZnO nanostructures.
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.
Shen
Xiao
X
Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794-3800, USA. xshen@ic.sunysb.edu
Allen
Philip B
PB
Muckerman
James T
JT
Davenport
James W
JW
Zheng
Jin-Cheng
JC
D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D046911:Macromolecular Substances / Q000737:chemistry; D008422:Materials Testing; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D049329:Nanostructures / Q000737:chemistry* / Q000648:ultrastructure*; D036103:Nanotechnology / Q000379:methods*; D010316:Particle Size; D013499:Surface Properties; D014732:Vibration; D015034:Zinc Oxide / Q000737:chemistry*
D046911:Macromolecular Substances; D015034:Zinc Oxide