Abstract
Quantum molecular dynamics (QMD) and density functional theory are
employed in this work in order to study the structural and electronic
properties of carbon, boron nitride or hybrid BNC nanoshells. The
studied nanoshells can be formed by stacking two zigzag graphene
nanoribbons, two zigzag boron nitride nanoribbons or one zigzag graphene
nanoribbon on a boron nitride nanoribbon. In all cases only one of the
edges of the ribbon is passivated, while the other one is left
unpassivated. Our QMD results show that these nanoribbons collapse just
a few femtoseconds after the beginning of the simulation, forming a
coalesced structure in the shape of a shell. Our band structure
calculations revealed that this structures may be metallic or
semiconductor, depending on its stoichiometry. Furthermore, a spin
splitting for energies near the Fermi level is predicted for both the
pure carbon and the hybrid BNC-nanoshell systems. We further show that
when a transverse electric field is applied to these systems, the
nanoshell structure tends to open up. This effect can lead to the
application of these nanoshells for molecular storage. As a proof of
concept, We investigate this storage effect for the H-2 molecule.
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