Theoretical study of porous surfaces derived from graphene and boron nitride

• Published in: Journal of solid state chemistry Vol. 258; pp. 247 - 255
• Main Authors: Fabris, G.S.L., Marana, N.L., Longo, E., Sambrano, J.R.
• Format: Journal Article
• Language: English
• Published: Elsevier Inc 01-02-2018
• Subjects: DFT; Graphenylene; Inorganic graphenylene; Porous boron nitride; Porous graphene; Inorganic graphenylene; Porous graphene; Graphenylene; DFT; Porous boron nitride
• ISSN: 0022-4596; 1095-726X
• DOI: 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.
The structural, elastic, electronic, vibrational, and topological properties of the porous surfaces derived from graphene and hBN were investigated using DFT/B3LYP approach. The Raman fingerprints were obtained for the first time. [Display omitted]
•Structural and electronic analysis of the PG, GP, PBN and IGP-BN.•Elastic, vibrational and topological properties were determined for the first time.•Raman fingerprints for these structures were obtained.