Abstract:This work is performed to study the effect of adsorption of various first row adatoms (such as Be, C, F, Li and O) on (8, 0) zigzag boron nitride nanotubes (BNNTs) on their structural, electronic and magnetic properties. These calculations are based on density functional theory using pseudopotentials technique. For this purpose, five different sites namely axial, hexagonal, zigzag, on top of N and/or B (which are the most preferred available sites for adatoms on (8, 0) BNNTs) were utilized. The energetically s… Show more
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