TH-graphyne: a new porous bidimensional carbon allotrope
K. A. L. Lima, Rodrigo A. F. Alves, Daniel A. da Silva, Fábio Lúcio Lópes de Mendonça, Marcelo Lopes Pereira, Luiz Antônio Ribeiro
Abstract
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.