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C-BN Single-Walled Nanotubes from Hybrid Connection of BN/C Nanoribbons: Prediction by ab initio Density Functional Calculations

Du, Ai Jun; Chen, Ying; Zhu, Zhong Hua; Lu, Gaoqing Max; Smith, Sean C


We demonstrated for the first time by ab initio density functional calculation and molecular dynamics simulation that C0.5(BN) 0.5 armchair single-walled nanotubes (NT) are gapless semiconductors and can be spontaneously formed via the hybrid connection of graphene/BN Nanoribbons (GNR/BNNR) at room temperature. The direct synthesis of armchair C0.5(BN)0.5 via the hybrid connection of GNR/BNNR is predicted to be both thermodynamically and dynamically stable. Such novel armchair C0.5(BN)0.5 NTs...[Show more]

CollectionsANU Research Publications
Date published: 2009
Type: Journal article
Source: Journal of the American Chemical Society
DOI: 10.1021/ja809053x


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