Zobrazeno 1 - 10
of 252
pro vyhledávání: '"Â L, Pereira"'
Autor:
Santos, E. J. A. dos, Junior, M. L. Pereira, Tromer, R. M., Galvão, D. S., Junior, L. A. Ribeiro
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 doping limits and their effects on MAC@N's structural and electronic pr
Externí odkaz:
http://arxiv.org/abs/2410.09603
A recent breakthrough has been achieved by synthesizing monolayer amorphous carbon (MAC), which introduces a material with unique optoelectronic properties. Here, we used ab initio (DFT) molecular dynamics simulations to study silicon and germanium M
Externí odkaz:
http://arxiv.org/abs/2406.13769
Kirigami, a traditional Japanese art of paper-cutting, has recently been explored for its elastocaloric effect (ECE) in kirigami-based materials (KMs), where applying strain induces temperature changes. In this study, we investigate the ECE in a nano
Externí odkaz:
http://arxiv.org/abs/2306.10353
Autor:
De Sousa, J. M., Brandão, W. H. S., Silva, W. L. A. P., Junior, L. A. Ribeiro, Galvão, D. S., Júnior, M. L. Pereira
In a recent theoretical study, a new 2D carbon allotrope called pentagraphyne (PG-yne) was proposed. This allotrope is derived from pentagraphene by introducing acetylenic linkages between sp3 and sp2 hybridized carbon atoms. Due to its interesting e
Externí odkaz:
http://arxiv.org/abs/2306.07370
Autor:
Junior, Marcelo L. Pereira, De Sousa, José. M., Brandão, Wjefferson H. S., Galvão, Douglas. S., Fonseca, Alexandre F., Junior, Luiz A. Ribeiro
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 MeG in its monolayer and nanotube topologies. In this work, we conduct
Externí odkaz:
http://arxiv.org/abs/2303.07518
Autor:
Tromer, Raphael M., Junior, Marcelo L. Pereira, Lima, Kleuton A. L., Fonseca, Alexandre F., da Silva, Luciano R., Galvao, Douglas S., Junior, Luiz A. Ribeiro
Due to the success achieved by graphene, several 2D carbon-based allotropes were theoretically predicted and experimentally synthesized. We used density functional theory and reactive molecular dynamics simulations to investigate the mechanical, stru
Externí odkaz:
http://arxiv.org/abs/2302.08364
Crystalline microporous materials are solids formed by interconnected pores of less than 2 nm in size. Typically, they possess large surface areas desirable for versatile applications such as catalysis, gas adsorption, and energy storage. In the pres
Externí odkaz:
http://arxiv.org/abs/2208.11101
Autor:
Junior, M. L. Pereira, da Cunha, W. F., Giozza, W. F., Junior, R. T. de Sousa, Junior, L. A. Ribeiro
Several 2D carbon-based materials have been computationally designed in the last years due to the success achieved by graphene. Here, we propose a new 2D all-sp$^2$ carbon allotrope, named Irida-Graphene (IG), using a bottom-up approach. IG is compos
Externí odkaz:
http://arxiv.org/abs/2208.08898
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 self-scrolling process of two nanoribbons interacting with a carbon nano
Externí odkaz:
http://arxiv.org/abs/2208.00200
New monolayer 2D carbon structures, namely qHPC60 and qTPC60, were recently synthesized by covalently bonding C60 polymers. Here, we carried out Reactive (ReaxFF) molecular dynamics simulations to study the thermodynamic stability and fracture patter
Externí odkaz:
http://arxiv.org/abs/2207.14178