| Full text | |
| Author(s): |
Paupitz, Ricardo
;
da Silva, Tales J.
;
Caldas, Marilia J.
;
Galvao, Douglas S.
;
Fonseca, Alexandre F.
Total Authors: 5
|
| Document type: | Journal article |
| Source: | Chemical Physics Letters; v. 787, p. 5-pg., 2022-01-01. |
| Abstract | |
A new auxetic (negative Poisson's ratio values) structure based on a gamma-graphyne structure, here named A gamma G structure, is proposed. The A gamma G structural/mechanical and electronic properties, as well as its thermal stability, were investigated using classical reactive and quantum molecular dynamics simulations. A gamma G is shown to have a bandgap larger than 1.6 eV and be thermally stable at a large range of temperatures. The classical and quantum results validate that the A gamma G is auxetic, both when isolated (vacuum) and when deposited on a copper substrate. We believe that this is the densest auxetic structure belonging to the graphyne-like families. (AU) | |
| FAPESP's process: | 18/03961-5 - Atomistic methods applied to the study of structural and electronic properties of nanomaterials |
| Grantee: | Ricardo Paupitz Barbosa dos Santos |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 13/08293-7 - CCES - Center for Computational Engineering and Sciences |
| Grantee: | Munir Salomao Skaf |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |
| FAPESP's process: | 08/57706-4 - National Institute of Science and Technology on Organic Electronics (INEO) |
| Grantee: | Roberto Mendonça Faria |
| Support Opportunities: | Research Projects - Thematic Grants |
| FAPESP's process: | 20/02044-9 - Modeling and simulation of physical properties of materials |
| Grantee: | Alexandre Fontes da Fonseca |
| Support Opportunities: | Regular Research Grants |