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 H2 molecule.
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Mechanics of Materials
- Mechanical Engineering
- Electrical and Electronic Engineering