2 papers
cond-mat.mtrl-sci2025
Physicochemical Characterization of a New 2D Semiconductor Carbon Allotrope, C16: An Investigation via Density Functional Theory and Machine Learning-based Molecular Dynamics
Kleuton A. L. Lima, Rodrigo A. F. Alves, Elie A. Moujaes +4
This study comprehensively characterizes, with suggested applications, a novel two-dimensional carbon allotrope, C, using Density Functional Theory and machine learning-base…
cond-mat.mtrl-sci2024
Structural, Electronic, and Li-ion Adsorption Properties of PolyPyGY Explored by First-Principles and Machine Learning Simulations: A New Multi-Ringed 2D Carbon Allotrope
K. A. L. Lima, D. A. da Silva, G. D. Amvame Nze +3
Two-dimensional (2D) carbon materials have been intensively investigated because of their distinctive structural framework and electronic behaviors as alternatives in energy conver…