51 citations · 194 across the 41 of their papers we have counts for
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A Topological\-Geometrical Descriptor (TGD) for Scalable and Interpretable Modeling of Two\-Dimensional Carbon Networks
Rômulo Uriel Liberal de Oliveira, Raphael Matozo Tromer
We introduce a compact Topological-Geometrical Descriptor (TGD) for planar two-dimensional carbon networks. Atomic coordinates are mapped to a periodic planar graph and represented…
Orbital fingerprinting of magnetism across the Mn-Ni-Ga Heusler ternary
Felipe Hawthorne, Daniela A. Damasceno, Raphael M. Tromer +2
In Mn--Ni--Ga Heusler alloys, the competing magnetic states are separated by differences of a few meV per atom, so the ground state has to be resolved from the electronic structure…
Machine-Learning Exploration of Defect Topologies and Thermodynamic Stability in Graphene with Atomic Vacancies
Marcos V. N. da Costa, José R. da M. Lima Filho, Kádila R. de S. Oliveira +2
Atomic vacancies and vacancy aggregates control the thermodynamic stability and the functional response of graphene, yet the configurational space spanned by many vacancies at vari…
Ion-Engineered Insulator-to-Semiconductor Transition in Natural 2D Biotite
Dipanwita Mitra, Raphael B. de Oliveira, Guilherme S. L. Fabris +7
Naturally occurring layered silicates offer an abundant yet unexplored class of 2D materials, but their insulating nature limits their functional utility. Here, we demonstrate a ch…
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…
Chiral Epitaxy: Enantioselective Growth of Chiral Nanowires on Low-Symmetry Two-Dimensional Materials
Noya Ruth Itzhak, Kate Reidy, Maya Levy-Greenberg +20
Chiral crystals exhibit useful handedness-dependent properties, including spin selectivity and circularly polarized light sensitivity, yet controlling which enantiomer forms during…
Endohedral Derivatives of the Recently Synthesized Two-Dimensional Fullerene Networks: Electronic and Optical Insights from First-Principles Calculations
Marcelo L. Pereira Junior, Raphael M. Tromer, Luiz A. Ribeiro Junior +1
The quasi-hexagonal phase of the two-dimensional fullerene network (qHPC), recently synthesized, has emerged as a stable carbon-based material with distinct structural and e…
Chalcogen Impurity Barriers in 2D Systems via Semi-Empirical/Machine Learning Modeling: A Survey over 4000 Materials
M. L. Pereira Junior, M. G. E. da Luz, P. Cesana +7
Adequate characterization of two-dimensional materials with low energy barriers for impurity adsorption is key for advancing applications based on catalysis, sensing, and surface f…
A Comparative Study of Structural Representations for 2D Materials: Insights from Dynamic Collision Fingerprint and Matminer
Raphael M. Tromer, Isaac M. Felix, Rafael Besse +2
In materials science, the selection of structural descriptors for machine learning protocols strongly influences predictive performance and the degree of physical interpretability…
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…
Novel 3D Pentagraphene Allotropes: Stability, Electronic, Mechanical, and Optical Properties
I. M. Félix, B. Ipaves, R. B. de Oliveira +5
Carbon-based materials have attracted great attention due to their exceptional structural diversity and wide-ranging applications. Recently, a new two-dimensional carbon allotrope,…
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…
Nanoscale mechanics and ultralow Friction of natural 2D silicates: Biotite and Rhodonite
Surbhi Slathia, Manoj Tripathi, Raphael Benjamim de Oliveira +12
Two-dimensional (2D) silicates have emerged as a promising class of ultrathin materials, expanding the landscape of 2D systems beyond conventional van der Waals crystals. Their uni…
Ultrasensitive Electrochemical Sensor for Perfluorooctanoic Acid Detection Using Two-dimensional Aluminium Quasicrystal
Anyesha Chakraborty, Raphael Tromer, Thakur Prasad Yadav +8
Per- and polyfluoroalkyl substances (PFAS), often referred as "forever chemicals," are pervasive environmental pollutants due to their resistance to degradation. Among these, perfl…
Exploring the Electronic and Mechanical Properties of the Recently Synthesized Nitrogen-Doped Monolayer Amorphous Carbon
E. J. A. dos Santos, M. L. Pereira Junior, R. M. Tromer +2
The recent synthesis of nitrogen-doped monolayer amorphous carbon (MAC @N) opens new possibilities for multifunctional materials. In this study, we have investigated the nitrogen d…
Raman Spectra and Excitonic Effects of the novel TaNiTe Monolayer
Alexandre C. Dias, Raphael M. Tromer, Humberto R. Gutiérrez +2
We have investigated the Raman spectrum and excitonic effects of the novel two-dimensional TaNiTe structure. The monolayer is an indirect band gap semiconductor with an…
Lattice Thermal Conductivity of Sun-Graphyne from Reverse Nonequilibrium Molecular Dynamics Simulations
Isaac de Macêdo Felix, Raphael Matozo Tromer, Leonardo Dantas Machado +3
The thermal conductivity of two-dimensional (2D) materials is critical in determining their suitability for several applications, from electronics to thermal management. In this st…
Predicting BN analogue of 8-16-4 graphyne: \textit{In silico} insights into its structural, electronic, optical, and thermal transport properties
Isaac M. Félix, Jessé M. Pontes, Djardiel S. Gomes +5
The boron nitride (BN) analogue of 8-16-4 graphyne, termed SBNyne, is proposed for the first time. Its physical properties were explored using first-principles calculations and cla…
Irida-Graphene Phonon Thermal Transport via Non-equilibrium Molecular Dynamics Simulations
Isaac M. Felix, Raphael M. Tromer, Leonardo D. Machado +3
Recently, a new 2D carbon allotrope called Irida-Graphene (Irida-G) was proposed. Irida-G consists of a flat sheet topologically arranged into 3-6-8 carbon rings exhibiting metalli…
Tuning the Electronic and Optical Properties of Two-Dimensional Diboron-Porphyrin by Strain Engineering: A Density Functional Theory Investigation
Isaac M. Felix Fabiano M. Andrade, Cristiano F. Woellner, Douglas S. Galvao +1
In the present work, we have carried out DFT simulations to investigate the electronic and optical properties of a porphyrin-based 2D crystal named 2D Diboron-Porphyrin (2DDP). We…
On the mechanical, thermoelectric, and excitonic properties of Tetragraphene monolayer
Raphael M. Tromer, L. A. Ribeiro Júnior, Douglas S. Galvão +2
Two-dimensional carbon allotropes have attracted much attention due to their extraordinary optoelectronic and mechanical properties, which can be exploited for energy conversion an…
From Pure Mathematics to Macroscale Applications: The Genesis of Schwarzites
Levi C. Felix, Rushikesh Ambekar, Raphael M. Tromer +5
Schwarzites are porous (spongy-like) carbon allotropes with negative Gaussian curvatures. They were proposed by Mackay and Terrones inspired by the works of the German mathematicia…
Thickness dependent mechanical properties of soft ferromagnetic two-dimensional CoTe2
Surbhi Slathia, Cencen Wei, Manoj Tripathi +7
Two dimensional (2D) layered transition-metal-based tellurides (chalcogens) are known to harness their surface atoms characteristics to enhance topographical activities for energy…
Lattice Thermal Conductivity of 2D Nanomaterials: A Simple Semi-Empirical Approach
R. M. Tromer, I. M. Felix, L. F. C. Pereira +3
Extracting reliable information on certain physical properties of materials, like thermal behavior, such as thermal transport, which can be very computationally demanding. Aiming t…