Theoretical study of porous surfaces derived from graphene and boron nitride

Autor(es)

Fabris, G. S. L. ^[1] ; Marana, N. L. ^[1] ; Longo, E. ^[2] ; Sambrano, J. R. ^[1]

Afiliação do(s) autor(es)

^[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

• Tipo de documento: Artigo Científico
• Fonte: Journal of Solid State Chemistry; v. 258, p. 247-255, FEB 2018.
• Citações Web of Science: 5

Resumo

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)

• Processo FAPESP: 16/07476-9 - Nanotubos porosos de carbono e de semicondutores inorgânicos: uma abordagem computacional
• Beneficiário: Julio Ricardo Sambrano
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 13/07296-2 - CDMF - Centro de Desenvolvimento de Materiais Funcionais
• Beneficiário: Elson Longo da Silva
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 16/25500-4 - Funcionalização de nanotubos semicondutores via interface e adsorção de gases: uma abordagem computacional
• Beneficiário: Naiara Letícia Marana
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado