Porous silicene and silicon graphenylene-like surfaces: a DFT study
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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.
KeywordsNanoporous Silicene Graphene-like Porous silicene Modified functional B3LYP*
This work was supported by the Brazilian funding agencies CNPq (Grant No. 46126-4), CAPES (Grant Nos. 787027/2013, 8881.068492/2014-01), and FAPESP (Grant Nos. 2013/07296-2, 2016/07476-9, 2016/25500-4). The computational facilities were supported by resources supplied by the Molecular Simulations Laboratory, São Paulo State University, Bauru, Brazil. We would also like to thank Prof. Claudio Zicovich-Wilson (in memoriam) for the initial collaboration and suggestions.
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- 14.Sinha Ray S, Okamoto M (2003) Polymer/layered silicate nanocomposites: a review from preparation to processing. Prog Polym Sci 28:1539–1641. https://doi.org/10.1016/j.progpolymsci.2003.08.002 CrossRefGoogle Scholar
- 31.Pascale F†, Zicovich-Wilson CM‡, Orlando R*,§ et al (2005) Vibration Frequencies of Mg3Al2Si3O12 Pyrope. An ab initio study with the CRYSTAL code. https://doi.org/10.1021/jp050316z
- 50.Tolstoy VP, Chernyshova IV, Skryshevsky VA (2003) Handbook of infrared spectroscopy of Ultrathin films. https://doi.org/10.1002/047123432x