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- Universidade Estadual de Campinas (UNICAMP)BR8 papers
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10 papers · 1 filter
First-Principles and Reactive Molecular Dynamics Study of the Elastic Properties of Pentahexoctite-based Nanotubes
W. H. S. Brandão, J. M. De Sousa, A. L. Aguiar +3
Pentahexoctite (PH) is a pure sp hybridized planar carbon allotrope whose structure consists of a symmetric combination of pentagons, hexagons, and octagons. The proposed PH st…
Exploring the Elastic Properties and Fracture Patterns of Me-Graphene Monolayers and Nanotubes through Reactive Molecular Dynamics Simulations
Marcelo L. Pereira Junior, José. M. De Sousa, Wjefferson H. S. Brandão +3
Me-graphene (MeG) is a novel two-dimensional (2D) carbon allotrope. Due to its attractive electronic and structural properties, it is important to study the mechanical behavior of…
Boron Nitride Nanotube Peapod under Ultrasonic Velocity Impacts: A Fully Atomistic Molecular Dynamics Investigation
J. M. De Sousa, L. D. Machado, C. F. Woellner +3
In this work, we investigated the mechanical response and fracture dynamics of boron nitride nanotubes (BNNTs)-peapods under ultrasonic velocity impacts (from 1 km/s to 6 km/s) aga…
A Computational Study On the Mechanical Properties of Pentahexoctite Single-layer: Combining DFT and Classical Molecular Dynamics Simulations
W. H. S. Brandão, A. L. Aguiar, L. A. Ribeiro Júnior +2
Studies aimed at designing new allotropic forms of carbon have received much attention. Recently, a new 2D graphene-like allotrope named Pentahexoctite was theoretically proposed.…
Dynamical Formation of Graphene and Graphane Nanoscrolls
Marcelo Lopes Pereira Júnior, Luiz Antonio Ribeiro Júnior, Douglas Soares Galvão +1
Carbon nanoscrolls (CNSs) are nanomaterials with geometry resembling graphene layers rolled up into a spiral (papyrus-like) form. Effects of hydrogenation and temperature on the se…
Atomistic Computational Modeling of Temperature Effects in Fracture Toughness and Degradation of Penta-graphene Monolayer
W. H. S. Brandão, A. L. Aguiar, J. M. De Sousa
The novel carbon allotrope with particular and unique 2D arrangement of carbon atoms similar to a Cairo pentagonal tiling, with interplay of and hybridized carbon…