Theoretical characterization of layered silica nanostructures from first-principles prediction

Using first-principles calculations, we study the structural, mechanical and electronic properties of the layered silica nanostructures built on base of silica bilayers consisting of four- and six-membered Si–O ring (4 MR and 6 MR) units. These silica nanostructures have high stability and good flexibility comparable to graphene and can serve as a promising precursor for the fabrication of well-ordered silica nanotubes. The porous structure and wide band gap of the silica nanomaterials may find applications in gas separation, slow-release microcapsules, and catalyst supports.