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Authors: FATEMEH SHEKHOLIA LAVASANI, ABOLGHASEM SHAMELI, EBRAHIM BALALI.
DOI: https://doi.org/10.24193/subbchem.2017.2.22
Published Online: 2017-06-20
Published Print: 2017-06-30
VIEW PDF: DFT STUDY OF THE TUBULAR SIZE EFFECTS…
Density functional theory (DFT) studies were performed on representative zigzag models of boron nitride nanotubes (BNNTs) with different structural sizes. To achieve minimized-energy structures and their properties, first, optimization calculations were performed at the B3LYP/6-311G* theoretical level for all models. Subsequently, density of states (DOS) plots, nuclear magnetic resonance (NMR) spectroscopy chemical shielding, natural bonding orbital (NBO) and nuclear quadrupole resonance (NQR) spectroscopy parameters were calculated. The results indicated that the values of energy gap, polarity and electrical charge detect the effects of structural growth in diameter and length.
Keywords: Boron nitride; Nanotube; Density functional theory; Tubular size
