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Title: Quantitative evaluation of orbital hybridization in carbon nanotubes under radial deformation using π-orbital axis vector

When a radial strain is applied to a carbon nanotube (CNT), the increase in local curvature induces orbital hybridization. The effect of the curvature-induced orbital hybridization on the electronic properties of CNTs, however, has not been evaluated quantitatively. In this study, the strength of orbital hybridization in CNTs under homogeneous radial strain was evaluated quantitatively. Our analyses revealed the detailed procedure of the change in electronic structure of CNTs. In addition, the dihedral angle, the angle between π-orbital axis vectors of adjacent atoms, was found to effectively predict the strength of local orbital hybridization in deformed CNTs.
Authors:
 [1] ; ;  [2]
  1. Department of Nanomechanics, Graduate School of Engineering, Tohoku University, Sendai 980-8579 (Japan)
  2. Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University, Sendai 980-8579 (Japan)
Publication Date:
OSTI Identifier:
22488535
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 5; Journal Issue: 4; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CARBON NANOTUBES; DEFORMATION; ELECTRONIC STRUCTURE; EVALUATION; HYBRIDIZATION; STRAINS; VECTORS