Location-dependent Stone-Wales defect in C/BN heteronanotube: A density functional theory approach
Sign Up to like & getrecommendations! Published in 2019 at "Physica E: Low-dimensional Systems and Nanostructures"
DOI: 10.1016/j.physe.2019.04.023
Abstract: Abstract Ab initio pseudopotential density functional calculations of location-dependent Stone-Wales (SW) defect are performed to investigate the electronic and optical characteristics of (10,0) zigzag-edged hybrid Carbone/Boron-Nitride (C/BN) heteronanotubes which recently have been proposed to exhibit… read more here.
Keywords: dependent stone; location dependent; stone wales; density functional ... See more keywords
Stone–Wales Defect Induced Performance Improvement of BC3 Monolayer for High Capacity Lithium-Ion Rechargeable Battery Anode Applications
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.9b11441
Abstract: First-principles density functional theory (DFT) computations were adopted to assess the potential application of a boron carbide (BC3) monolayer with point and topological defects as an anode mate... read more here.
Keywords: defect induced; bc3 monolayer; stone wales; induced performance ... See more keywords