Title : ( First-principles calculations of the Young’s modulus of double wall boron-nitride nanotubes )
Authors: davoud vahedi , Nasser Shahtahmassebi ,
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Abstract
By using ab-initio density functional theory and the PerdeweBurkeeErnzerh of generalized gradient approximation, the Young’s modulus of double-wall boron nitride nanotubes (DWBNNT) is investigated. We estimated the value of the Young’s modulus of (2,2) BNNT into (7,7) BNNT ((2,2)@(7,7) DWBNNT) and (2,2) BNNT into (9,9) BNNT ((2,2)@(9,9) DWBNNT) Y ¼ 821 GPa and Y ¼ 764 GPa, respectively. Theoretical value of 4.45 eV was obtained for the band gap energy of DWBNNTs. The calculated Young’s modulus for armchair nanotubes is compared to the existing experimental and theoretical data
Keywords
Nanostructures Ab initio calculations Elastic properties Band structure
@article{paperid:1033540,
author = {Vahedi, Davoud and Shahtahmassebi, Nasser},
title = {First-principles calculations of the Young’s modulus of double wall boron-nitride nanotubes},
journal = {Materials Chemistry and Physics},
year = {2013},
volume = {138},
number = {2},
month = {March},
issn = {0254-0584},
pages = {963--966},
numpages = {3},
keywords = {Nanostructures
Ab initio calculations
Elastic properties
Band structure},
}
%0 Journal Article
%T First-principles calculations of the Young’s modulus of double wall boron-nitride nanotubes
%A Vahedi, Davoud
%A Shahtahmassebi, Nasser
%J Materials Chemistry and Physics
%@ 0254-0584
%D 2013
