Theoretical study of porous surfaces derived from graphene and boron nitride
Published in Journal of Solid State Chemistry, 2017
Recommended citation: G. S. L. Fabris, N. L. Marana, E. Longo, J. R. Sambrano; " Theoretical study of porous surfaces derived from graphene and boron nitride." Journal of Solid State Chemistry (2017) 258 (8): 247–255. https://doi.org/10.1016/j.jssc.2017.10.025
Porous graphene (PG), graphenylene (GP), inorganic graphenylene (IGP-BN), and porous boron nitride (PBN) single-layer have been studied via periodic density functional theory with a modified B3LYP functional and an all-electron Gaussian basis set. The structural, elastic, electronic, vibrational, and topological properties of the surfaces were investigated. The analysis showed that all porous structures had a nonzero band gap, and only PG exhibited a non-planar shape. All porous structures seem to be more susceptible to longitudinal deformation than their pristine counterparts, and GP exhibits a higher strength than graphene in the transversal direction. In addition, the electron densities of GP and IGP-BN are localized closer to the atoms, in contrast with PG and PBN, whose charge density is shifted towards the pore center; this property could find application in various fields, such as gas adsorption.