First-Principles Studies on the Structural Transition of ZnO Nanowires at High Pressure
Joint Authors
Gao, Zhanjun
Gu, Yousong
Zhang, Yue
Source
Issue
Vol. 2010, Issue 2010 (31 Dec. 2010), pp.1-5, 5 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2010-05-25
Country of Publication
Egypt
No. of Pages
5
Main Subjects
Engineering Sciences and Information Technology
Chemistry
Civil Engineering
Abstract EN
The structural transition of ZnO nanowires at high pressures from wurtzite to rocksalt structure has been studied by first-principles density functional calculations using the SIESTA code.
The size effect was studied by calculating a series of nanowires with different diameters, and the doping effect was studied by ion substitution.
It is found that the critical pressure of structural transition for nanowires is lower than that of the bulk, and it decreases as the diameter of the nanowire decreases.
It is also found that Mn doping can reduce the transition pressure.
The size effect and doping effect are discussed in terms of the chemical bonding and energies of the nanowires.
American Psychological Association (APA)
Gao, Zhanjun& Gu, Yousong& Zhang, Yue. 2010. First-Principles Studies on the Structural Transition of ZnO Nanowires at High Pressure. Journal of Nanomaterials،Vol. 2010, no. 2010, pp.1-5.
https://search.emarefa.net/detail/BIM-473456
Modern Language Association (MLA)
Gao, Zhanjun…[et al.]. First-Principles Studies on the Structural Transition of ZnO Nanowires at High Pressure. Journal of Nanomaterials No. 2010 (2010), pp.1-5.
https://search.emarefa.net/detail/BIM-473456
American Medical Association (AMA)
Gao, Zhanjun& Gu, Yousong& Zhang, Yue. First-Principles Studies on the Structural Transition of ZnO Nanowires at High Pressure. Journal of Nanomaterials. 2010. Vol. 2010, no. 2010, pp.1-5.
https://search.emarefa.net/detail/BIM-473456
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-473456