Electronic structure calculations based on density functional theory.
Molecular modeling of nanoscale materials for applications in energy
storage, molecular magnetism, electronic devices, drug delivery, and characterization methods.
News
Our paper "Magnetic Boron Nitride Nanoribbons with Tunable Electronic Properties" published in Nano Letters.
Spin chains could be observed in boron nitride nanoribbons with bare edges.
Link to Article
"Enhanced half-metallicity in edge-oxidized zigzag graphene nanoribbons" Edge oxidation is found to lower the onset electric field required to induce half-metallic behavior and extend the overall field range at which the systems remain half-metallic.
"Electronic Structure and Stability of Semiconducting Graphene Nanoribbons" Optical excitations show important differences
between ribbons with and without hydrogen termination and are sensible to their width.This should provide
a practical way of revealing information on their size and the nature of their edges.
