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TH-graphyne: a new porous bidimensional carbon allotrope.
Lima, Kleuton A L; Alves, Rodrigo A F; Silva, Daniel A da; Mendonça, Fábio L L; Pereira, Marcelo L; Ribeiro, Luiz A.
Afiliação
  • Lima KAL; University of Brasília, Institute of Physics, Brasília, Federal District, Brazil.
  • Alves RAF; Computational Materials Laboratory, LCCMat, Institute of Physics, University of Brasília, Brasília, Federal District, Brazil.
  • Silva DAD; University of Brasília, Institute of Physics, Brasília, Federal District, Brazil.
  • Mendonça FLL; Computational Materials Laboratory, LCCMat, Institute of Physics, University of Brasília, Brasília, Federal District, Brazil.
  • Pereira ML; Professional Postgraduate Program in Electrical Engineering (PPEE), Department of Electrical Engineering, College of Technology, University of Brasília, Brasília, Federal District, Brazil.
  • Ribeiro LA; Department of Electrical Engineering, University of Brasília, Brasilia, Federal District, Brazil. marcelo.lopes@unb.br.
Phys Chem Chem Phys ; 2024 Sep 11.
Article em En | MEDLINE | ID: mdl-39258915
ABSTRACT
Graphyne and two-dimensional porous carbon-based materials have garnered significant attention due to their interesting structural characteristics and essential properties for new technological applications. Within this scope, this work investigates the structural, thermal, electronic, optical, and mechanical properties of a novel two-dimensional allotrope that combines triangular (T) and hexagonal (H) rings, connected by acetylenic linkages (graphyne-like), thus named TH-graphyne (TH-GY). This study comprehensively characterizes the proposed system's behavior using density functional theory, ab initio molecular dynamics, and classical reactive molecular dynamics simulations. Our results confirm the structural stability of TH-GY. AIMD simulations demonstrate the material's thermal stability at elevated temperatures, while phonon dispersions indicate its dynamical stability. Electronic band structure calculations show that the system is metallic. The analysis of optical properties reveals intense activity in the visible and UV regions, with pronounced anisotropy. A machine learning interatomic potentials model was developed for TH-GY and used to determine the mechanical behavior of the system, which exhibits Young's modulus ranging from 263 to 356 GPa, highlighting its flexibility. Classical reactive MD simulations elucidate the fracture behavior of TH-GY, revealing distinct fracture patterns and mechanical anisotropy.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Assunto da revista: BIOFISICA / QUIMICA Ano de publicação: 2024 Tipo de documento: Article País de afiliação: Brasil País de publicação: Reino Unido

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Assunto da revista: BIOFISICA / QUIMICA Ano de publicação: 2024 Tipo de documento: Article País de afiliação: Brasil País de publicação: Reino Unido