In the present study, we used the generalized gradient approximation method to determine the electron wave functions and theoretical Compton profiles of the following super-hard materials: diamond, boron nitride (h-BN), ...

Understanding biological interaction with graphene and hexagonal-boron nitride (h-BN) membranes has become essential for the incorporation of these unique materials in contact with living organisms. Previous reports show ...

During the last years carbon-based nanostructures (such as, fullerenes, carbon nanotubes and graphene) have been object of intense investigations. The great interest in these nanostructures can be attributed to their ...

A computational study via periodic density functional theory of porous nanotubes derived from single-layer surfaces of porous hexagonal boron nitride nanotubes (PBNNTs) and inorganic graphenylene-like boron nitride nanotubes ...

Since the 90s, the petroleum industry has been conducting research on alloys that are wear and corrosion resistant once several equipment parts used in the oil exploitation, extraction and production, such as pipes, joints, ...

Multilayer hexagonal boron nitride (h-BN) is an insulating 2D material that shows good interaction with graphene and MoS2, and it is considered a very promising dielectric for future 2D-materials-based electronic devices. ...

We investigate, using first-principles calculations, the electronic structure of substitutional and vacancy defects in a boron nitride monolayer. We found that the incorporation of a substitutional carbon atom induces ...