Modified (n, 0) BN nanotubes (n=3-10) by acetic acids: DFT studies

作者：Mirzaei Mahmoud^*; Yousefi Mohammad

来源：Superlattices and Microstructures, 2013, 55: 1-7.

DOI：10.1016/j.spmi.2012.11.023

• Boron nitride
• Nanotube
• Acetic acid
• Density functional theory

Covalent additions of one acetic acid molecular group to the tips of eight (n, 0) boron nitride nanotubes (n = 3-10) have been investigated by density functional theory (DFT) calculations. The results indicated that the properties of pristine and modified models detect almost similar effects by widening the nanotubes. The values of dipole moments and energy gaps have been increased for wider nanotubes. Comparing to the pristine models, the values of dipole moments and energy gaps show different properties for the models of two types of modifications. The values of binding energies have not been significantly changed for wider nanotubes. The atomic scale properties have been also investigated by computations of quadrupole coupling constants, in which the most significant effects of modifications have been observed for the atoms close to the modified regions. And finally, the properties for carbon atoms of methyl groups and oxygen atoms of carbonyl groups of the acetic acid molecular groups have been notably changed among the investigated modified BNNTs.

• 出版日期2013-3