6533b7d3fe1ef96bd126093c
RESEARCH PRODUCT
First-principles calculations of point defects in inorganic nanotubes
Oleg LisovskiSergei PiskunovYuri F. ZhukovskiiJurijs KazerovskisJevgenijs Begenssubject
Materials scienceOrbital hybridisationIntermolecular forceDopingElectronic structureCondensed Matter PhysicsCrystallographic defectElectronic Optical and Magnetic Materialschemistry.chemical_compoundchemistryBoron nitrideComputational chemistryAb initio quantum chemistry methodsChemical physicsDensity functional theorydescription
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 compositions, irrespective of the changes in growth conditions. The changes in the electronic structure are analyzed to show the extent of localization of the midgap states induced by defects. Finally, the electronic charge redistribution was calculated in order to explore the intermolecular properties, which show how the reactivity of the NTs under study was affected by doping and orbital hybridization.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-03-18 | physica status solidi (b) |