| Texto completo | |
| Autor(es): |
Tromer, Raphael M.
;
Pereira Jr, Marcelo L. L.
;
Lima, Kleuton A. L. A.
;
Fonseca, Alexandre F.
;
da Silva, Luciano R.
;
Galvao, Douglas S. S.
;
Ribeiro Jr, Luiz. A.
Número total de Autores: 7
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Journal of Physical Chemistry C; v. 127, n. 25, p. 9-pg., 2023-06-16. |
| Resumo | |
Graphene's success has led to the theoreticalpredictionand experimental synthesis of various 2D carbon-based allotropes.To explore the mechanical, structural, electronic, and optical propertiesof 8-16-4 graphyne, we employed density functional theory using theGGA/PBE approach, ab initio molecular dynamics (AIMD), and classicalreactive molecular dynamics simulations. Our AIMD results indicatethat this material demonstrates excellent dynamical and thermal stabilities.It has a formation energy of -8.57 eV/atom and an elastic moduliof 262.37 GPa. Regarding its band structure, this graphyne analogueis a semimetal with two Dirac cones. It also exhibits transparencyand intense optical activity in the infrared region. Notably, theband structure of 8-16-4 graphyne remains practically unchanged atmoderate strain regimes. To our knowledge, this is the first known2D carbon allotrope to exhibit such behavior. (AU) | |
| Processo FAPESP: | 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais |
| Beneficiário: | Munir Salomao Skaf |
| Modalidade de apoio: | Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs |
| Processo FAPESP: | 20/02044-9 - Simulação e modelagem de propriedades físicas de materiais |
| Beneficiário: | Alexandre Fontes da Fonseca |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |