Porous silicene and silicon graphenylene-like surfaces: a DFT study

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, Modeling & Mol Simulat Grp CDMF, POB 17033-360, Bauru, SP - Brazil

^[2] Univ Fed Sao Carlos, Chem Inst CDMF, POB 14801-907, Sao Carlos, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: THEORETICAL CHEMISTRY ACCOUNTS; v. 137, n. 1 JAN 5 2018.
• Citações Web of Science: 2

Resumo

Nanoporous single-layers surfaces derived from silicene, named porous silicene (PS) and silicenylene (SC) have been studied via periodic density functional theory with a modified B3LYP functional combined with an all-electron Gaussian basis set. The structural, elastic, electronic and vibrational properties of these nanoporous surfaces were simulated and analyzed. The results show that both PS and SC structures had a non-null band gap and a buckled structure such as pristine silicene, besides that they are more susceptible to longitudinal and transversal deformation than silicene. The large and well-defined porous diameter of PS and SC can bring new applications, such as gas separation, filtering and as anode material for lithium-ion batteries. These results are a challenge for the experimentalists to synthetize these new nanomaterials, comparing their properties with those described in this work. (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