Abstract
Nanotubes investigated in this work were designed from the (110) crystal planes of GaAs using a set of matrix transformations and the experimental cell parameters of zinc blend GaAs, preserving the stoichi-ometry and symmetry of the (110) plane. Authors performed calculations with semi-empirical PM7 and HF and DFT/B3LYP methods. The geometries of GaAs nanotubes indicated greater stability when compared with the crystal plane (110) without curvature. The stability of these geometries correlates with the number of formative basic units, geometries of the crystal planes and diameter of nanotubes. These parameters also in-fluence the electronic properties of these materials. The more stable geometries indicate semiconductor char-acter. Our calculations yield energy gaps of 1.45 and 1.89 eV in agreement with experiment (1.42 eV).
Keywords: Band gap, Cartesian coordinates, crystal plane, electronic mobility, gallium arsenide, nanotubes.
Graphical Abstract
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