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

Author(s)

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

Affiliation

^[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

• Document type: Journal article
• Source: THEORETICAL CHEMISTRY ACCOUNTS; v. 137, n. 1 JAN 5 2018.
• Web of Science Citations: 2

Abstract

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)

• 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
• 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: 16/25500-4 - Functionalization of semiconductor nanotubes via interfaces and gas adsorption: a computational approach
• Grantee: Naiara Letícia Marana
• Support type: Scholarships in Brazil - Post-Doctorate