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

Journal Article · Wed Apr 15 00:00:00 EDT 2015 · AIP Advances

DOI:https://doi.org/10.1063/1.4918676· OSTI ID:22488535

Ohnishi, Masato ^[1]; Suzuki, Ken; Miura, Hideo ^[2]

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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)

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.

• OSTI ID: 22488535
• Journal Information: AIP Advances, Vol. 5, Issue 4; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 2158-3226
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CARBON NANOTUBES
DEFORMATION
ELECTRONIC STRUCTURE
EVALUATION
HYBRIDIZATION
STRAINS
VECTORS