Physics – Condensed Matter – Materials Science
Scientific paper
2002-03-11
Phys. Rev. B 65, 155410 (2002)
Physics
Condensed Matter
Materials Science
To be appear in Phys. Rev. B, Apr 15, 2002
Scientific paper
10.1103/PhysRevB.65.155410
We present a systematic analysis of the effect of radial deformation on the atomic and electronic structure of zigzag and armchair single wall carbon nanotubes using the first principle plane wave method. The nanotubes were deformed by applying a radial strain, which distorts the circular cross section to an elliptical one. The atomic structure of the nanotubes under this strain are fully optimized, and the electronic structure is calculated self-consistently to determine the response of individual bands to the radial deformation. The band gap of the insulating tube is closed and eventually an insulator-metal transition sets in by the radial strain which is in the elastic range. Using this property a multiple quantum well structure with tunable and reversible electronic structure is formed on an individual nanotube and its band-lineup is determined from first-principles. The elastic energy due to the radial deformation and elastic constants are calculated and compared with classical theories.
Ciraci Salim
Gulseren Oguz
Kilic Can
Yildirim Taner
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