Search results for "Orbital hybridisation"

First-principles calculations of point defects in inorganic nanotubes

2013

The first-principles calculations have been performed to investigate the ground-state properties of monoperiodic boron nitride (BN), TiO2, and SrTiO3 single-walled nanotubes (SW NTs) containing extrinsic point defects. The hybrid exchange–correlation functionals PBE, B3LYP, and B3PW within the framework of density functional theory (DFT) have been applied for large-scale ab initio calculations on NTs with the following substitutional impurities: AlB, PN, GaB, AsN, InB, and SbN in the BN NT, as well as CO, NO, SO, and FeTi in the TiO2 and SrTiO3 NTs, respectively. The variations in formation energies obtained for equilibrium defective nanostructures allow us to predict the most stable compos…