Boron nitride nanotubes with quadrangular cross sections: Density functional studies

Abstract

Density functional theory (DFT) calculations have been performed to investigate the availabilities and properties of boron nitride nanotubes (BNNTs) with quadrangular cross sections. To achieve the purposes, the original structure of a representative BNNT was individually decorated by the carbon and silicon atoms to make the C-BNNT and Si-BNNT models. The sp3 hybridizations were set for the C and Si atoms to make possible the formation of the quadrangular cross sections for the BNNTs. The optimized results indicated that the investigated models could be stabilized; however, they showed different properties. The atomic scale properties based on computations of quadrupole coupling constants (CQ) also approved different properties for the C-BNNT and Si-BNNT models. Moreover, the CQ parameters indicated that the properties of C-BNNT could be considered similar to the original BNNT; however, more discrepancies were observed for the Si-BNNT.