Abstract
Results of the numerical simulation of the electronic structure of ultra-short single-walled carbon nanotubes (0, 9) of D3h, D3d and D3 symmetries at the singlet and triplet spin states were presented. The dependencies of the energy gap, ionization potential, electron affinity and work function on the length of nanotubes at the singlet and triplet spin states were obtained. The analysis of the dimensionally dependent change of the electron density of states and energy gap for electrons with spin up and down allowed to establish the dependence of the spin polarization value on the length and symmetry of nanotubes. It was revealed that the energy required to turn from singlet to triplet is in the IR range that makes ultra-short single-walled carbon nanotubes (0, 9) a promising material for the design of the element base for spintronics and optoelectronics.
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