Wire versus tube: stability of small one-dimensional ZnO nanostructures.
Nano Lett
; 7(8): 2267-71, 2007 Aug.
Article
em En
| MEDLINE
| ID: mdl-17608442
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.
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Base de dados:
MEDLINE
Assunto principal:
Óxido de Zinco
/
Modelos Moleculares
/
Cristalização
/
Nanotecnologia
/
Nanoestruturas
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Modelos Químicos
Idioma:
En
Ano de publicação:
2007
Tipo de documento:
Article