A computational study of oxygen-termination of a (6,0) boron nitride nanotube

作者：Mirzaei Maryam; Mirzaei Mahmoud

来源：Monatshefte fur Chemie, 2010, 141(5): 491-494.

DOI：10.1007/s00706-010-0287-3

• Nanostructures
• Electronic structure
• Nuclear magnetic resonance
• Density functional theory

The effects of oxygen (O) termination on the electronic and structural properties of a (6,0) boron nitride nanotube (BNNT) were investigated by density functional theory (DFT) calculations. All-atomic optimization and calculations of chemical shielding (CS) properties were performed for four models of the investigated BNNT based on different termination of the nanotube by the O atoms: perfect, O-B-end, O-N-end, and O-BN-end models. The results indicate that the B-N bond lengths are not changed by O-termination but the tubular diameters, dipole moments, and band gaps are substantially changed, especially for the O-BN-end model in which both tips are terminated by the O atoms. The CS properties also indicate that the atoms of the models are divided into layers on the basis of similar electronic environment in each atomic layer. In the O-B-end model where the atoms of the B-tip are substituted by the O atoms, the results are indicative of attraction between the N and O-terminating atoms but in the O-N-end model where the atoms of the N-tip are substituted by the O atoms, strong bonds between the B and O-terminating atoms are detected.

• 出版日期2010-5