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

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 pr...

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Bibliographic Details
Published in:Theoretical chemistry accounts 2018, Vol.137 (1), p.1-9, Article 13
Main Authors: Fabris, G. S. L., Marana, N. L., Longo, E., Sambrano, J. R.
Format: Article
Language:English
Subjects:
Anodes
Atomic/Molecular Structure and Spectra
Chemistry
Chemistry and Materials Science
Deformation
Density functional theory
Elastic properties
Electrode materials
Filtration
Gas separation
In Memoriam of Claudio Zicovich
Inorganic Chemistry
Lithium-ion batteries
Nanomaterials
Organic Chemistry
Physical Chemistry
Rechargeable batteries
Regular Article
Silicene
Theoretical and Computational Chemistry
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Summary: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.
ISSN:1432-881X
1432-2234
DOI:10.1007/s00214-017-2188-6