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CARBON-2D Topological Descriptor (C2DTD): An Interpretable and Physics-Informed Representation for Two-Dimensional Carbon Networks
Felipe Hawthorne, Marcelo Lopes Pereira Junior, Fabiano Manoel de Andrade +2
Two-dimensional (2D) carbon networks, from pristine graphene to defect-rich and amorphous monolayers, exhibit a complex structure-energy landscape governed not only by local bondin…
Interpretable Machine Learning of Nanoparticle Stability through Topological Layer Embeddings
Felipe Hawthorne, Leandro Seixas, James M. Almeida +2
The stability of chemically complex nanoparticles is governed by an immense configurational space arising from heterogeneous local atomic environments across surface and interior r…
Hexa-Graphyne: A Transparent and Semimetallic 2D Carbon Allotrope with Distinct Optical Properties
Jhionathan de Lima, Cristiano Francisco Woellner
Herein, we conduct a comprehensive investigation of Hexa-graphyne (HXGY), a planar carbon allotrope formed by distorted hexagonal and rectangular rings incorporating sp and sp-…
Cyclo-Graphyne: A Highly Porous and Semimetallic 2D Carbon Allotrope with Dirac Cones
Jhionathan de Lima, Cristiano Francisco Woellner
We present a comprehensive characterization of Cyclo-graphyne (CGY), an emerging 2D carbon allotrope with a porous structure of sp/sp-hybridized carbon atoms. Using density fun…
Melanin-Based Compounds as Low-Cost Sensors for Nitroaromatics: Theoretical Insights on Molecular Interactions and Optoelectronic Responses
Jo{ã}o Paulo Cachaneski-Lopes, Felipe Hawthorne, Cristiano Woellner +5
Nitroaromatic compounds (NACs) are used in various industrial applications including dyes, inks, herbicides, pharmaceuticals, and explosives. Due to their toxicity and environmenta…
On the Electronic, Mechanical and Optical Properties of Superhard Cross-Linked Carbon Nanotubes (Tubulanes)
Raphael M. Tromer, Bruno Ipaves, Marcelo L. Pereira Junior +3
We have investigated the electronic, optical, and mechanical properties of six structures belonging to the Tubulanes-cross-linked carbon nanotube family. Our results highlight the…