Graphyne is a material that has unique mechanical properties, but little is known about how these properties change when the material has holes. In this work, the effect of hole geometry, considering circular, triangle, and rhombus hole configurations, on the mechanical nonlinear response of -graphyne structures is studied. Graphyne, graphdiyne, graphyne-3, and graphyne-4 structures are under investigation. An efficient nonlinear finite element analysis (FEA) method is adequately implemented under large deformations for this purpose. The study varied the size and shape of the holes to understand how these changes affect the nanostructure's mechanical response. The results indicate that the hole geometry significantly impacts the mechanical nonlinear response of -graphyne structures. The holes' size and shape affect the structures' elastic behavior, deformation, and strength. The findings can be used to optimize the design of -graphyne structures for specific mechanical applications. The study highlights the importance of considering the hole geometries in the design and fabrication of these materials.
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http://dx.doi.org/10.3390/ijms241914524 | DOI Listing |
Molecules
January 2025
College of Science, Liaoning Petrochemical University, Fushun 113001, China.
The electronic structure characteristics of bilayer graphyne, bilayer graphdiyne, and bilayer graphtriyne were systematically studied using molecular orbital (MO) analysis, density of states (DOS), and interaction region indicator (IRI) methods. The delocalization characteristics of the out-of-plane and in-plane π electrons (i.e.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States.
Given their molecular properties and electronic structure, graphyne and graphdiyne are promising materials with numerous applications in different fields of material science. Dehydrobenzoannules (DBAs) are candidates that can serve as building blocks for synthesizing and designing new 2D carbon allotropes; however, only a few graphynes have been produced on a practical scale. Herein, we present our investigation of three DBAs, which serve as a model to understand the relationship between the structure and property, contributing to 2D carbon allotropes' rational design and synthetic effort.
View Article and Find Full Text PDFSci Rep
January 2025
Department of Physics & Hunan Institute of Advanced Sensing and Information Technology, Xiangtan University, Xiangtan, 411105, People's Republic of China.
This study predicts the thermoelectric figure of merit (ZT) for defective gamma-graphyne nanoribbons (γ-GYNRs) using binary coding, convolutional neural networks (CNN), long short-term memory networks (LSTM), and multi-scale feature fusion. The approach accurately predicts ZT values with only 500 initial structures (3% of 16,512 candidates), achieving an R above 0.91 and a mean absolute error (MAE) of 0.
View Article and Find Full Text PDFTalanta
April 2025
Department of Chemistry & Institute for Sustainable Energy, College of Sciences, Shanghai University, Shanghai, 200444, PR China. Electronic address:
Bisphenols, as common industrial raw materials, are widely used in food packaging such as plastics. However, their migration and residue may affect the hormone secretion of the human body and then lead to health problems. Therefore, a low-cost, rapid and simple detection method that can simultaneously detect multiple bisphenols is very necessary.
View Article and Find Full Text PDFACS Mater Lett
October 2024
Department of Civil and Environmental Engineering (DICA), Università degli Studi di Perugia, Via G. Duranti 93, 06125 Perugia, Italy.
The bulk synthesis of γ-graphyne has been recently achieved and evidenced a multilayered structure, which suggests its potential exploitation as a substitute of graphite-based anode materials for metals heavier than lithium (Li). In fact, each of its regular pores of sub-nanometric size features an optimal environment for hosting a single sodium (Na) ion, as reported here by means of accurate electronic structure calculations. We show that the graphyneNa ion coupling mimics that found on the grapheneLi ion in terms of metal-single layer interaction and equilibrium distance.
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