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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Theoretical study of porous surfaces derived from graphene and boron nitride

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Fabris, G. S. L. [1] ; Marana, N. L. [1] ; Longo, E. [2] ; Sambrano, J. R. [1]
Total Authors: 4
[1] Sao Paulo State Univ, CDMF, Modeling & Mol Simulat Grp, POB 17033-360, Bauru, SP - Brazil
[2] Univ Fed Sao Carlos, CDMF, Chem Inst, POB 14801-907, Sao Carlos, SP - Brazil
Total Affiliations: 2
Document type: Journal article
Source: Journal of Solid State Chemistry; v. 258, p. 247-255, FEB 2018.
Web of Science Citations: 5

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. (AU)

FAPESP's process: 16/25500-4 - Functionalization of semiconductor nanotubes via interfaces and gas adsorption: a computational approach
Grantee:Naiara Letícia Marana
Support type: Scholarships in Brazil - Post-Doctorate
FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
Grantee:Elson Longo da Silva
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 16/07476-9 - Porous nanotubes of carbon and inorganic semiconductors: a computational study
Grantee:Julio Ricardo Sambrano
Support type: Regular Research Grants