| Full text | |
| Author(s): |
Total Authors: 4
|
| 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
Total Affiliations: 2
|
| 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 Opportunities: | Regular Research Grants |
| FAPESP's process: | 13/07296-2 - CDMF - Center for the Development of Functional Materials |
| Grantee: | Elson Longo da Silva |
| Support Opportunities: | 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 Opportunities: | Scholarships in Brazil - Post-Doctoral |