• 文献标题:   Ab initio density functional studies of the restructuring of graphene nanoribbons to form tailored single walled carbon nanotubes
  • 文献类型:   Article
  • 作  者:   SAXENA S, TYSON TA
  • 作者关键词:  
  • 出版物名称:   CARBON
  • ISSN:   0008-6223 EI 1873-3891
  • 通讯作者地址:   New Jersey Inst Technol
  • 被引频次:   19
  • DOI:   10.1016/j.carbon.2009.11.038
  • 出版年:   2010

▎ 摘  要

A method based on density functional theory calculations is proposed for the preparation of chiral controlled single walled carbon nanotubes (SWCNTs) by tailoring the edges of bilayered graphene nanoribbons (GNRs). We find that armchair edged bi-layered GNRs are highly stable and need to be compressed to overcome the energy barrier to form zigzag SWCNTs, while the zigzag edged bi-layered GNRs are intrinsically highly unstable and immediately form armchair SWCNTs. We have investigated the rehybridization of orbitals of carbon atoms in the process of nanotube formation. Nanotube formation is found to be assisted by the edge ripples along with the intrinsic edge reactivity of different types of bilayered GNRs. Utilizing these results we show that it may be possible to produce high specificity chiral controlled SWCNTs and pattern them for nanoscale device applications. (C) 2009 Elsevier Ltd. All rights reserved.