Zobrazeno 1 - 10
of 475
pro vyhledávání: '"T De Sousa"'
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
Autor:
K. A. Lopes Lima, F. L. Lopes Mendonça, W. F. Giozza, R. T. de Sousa Junior, L. A. Ribeiro Junior
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-9 (2024)
Abstract Computational materials research is vital in improving our understanding of various class of materials and their properties, contributing valuable information that helps predict innovative structures and complement empirical investigations.
Externí odkaz:
https://doaj.org/article/19ebc01187344466bdb5cb417d3cf6e0
Autor:
Júnior, M. L. Pereira, da Cunha, W. F., Junior, R. T. de Sousa, Nze, G. D. Amvame, Galvão, D. S., Júnior, L. A. Ribeiro
Recently, a new two-dimensional carbon allotrope, named biphenylene network (BPN) was experimentally realized. The BPN structure is composed of four-, six-, and eight-membered rings of sp$^2$-hybridized carbon atoms. In this work, we carried out full
Externí odkaz:
http://arxiv.org/abs/2109.11606
Autor:
Júnior, M. L. Pereira, da Cunha, W. F., Júnior, R. T. de Sousa, Nzeb, G. D. Amvame, Galvão, D. S., Júnior, L. A. Ribeiro
Carbon nano-onions (CNO) are multi-shell fullerenes. In the present work, we used fully atomistic reactive (ReaxFF) molecular dynamics simulations to study the dynamics and structural transformations of CNO structures under high-velocity impacts agai
Externí odkaz:
http://arxiv.org/abs/2109.06834
Autor:
Júnior, M. L. Pereira, Junior, R. T. de Sousa, Nze, G. D. Amvame, Giozza, W. F., Júnior, L. A. Ribeiro
Virtual screening is a computational technique widely used for identifying small molecules which are most likely to bind to a protein target. Here, we performed a molecular docking study to propose potential candidates to prevent the RBD/ACE2 attachm
Externí odkaz:
http://arxiv.org/abs/2102.12651
Autor:
Santos, Ramiro M. dos, da Cunha, Wiliam F., Giozza, William F., Júnior, Rafael T. de Sousa, Júnior, Luiz F. Roncaratti, Júnior, Luiz A. Ribeiro
Publikováno v:
Chemical Physics Letters Volume 771, 2021, 138495
The electronic and structural properties of Janus MoSSe/MoX$_2$ (X=S,Se) in-plane heterojunctions, endowed with single-atom vacancies, were studied using density functional theory calculations. The stability of these structures was verified from cohe
Externí odkaz:
http://arxiv.org/abs/2012.05953
Autor:
Santos, Ramiro M. dos, Giozza, William F., Júnior, Rafael T. de Sousa, Filho, Demétrio A. da Silva, Santos, Renato B., Júnior, Luiz A. Ribeiro
Publikováno v:
Electron. Struct. 3 024005 (2021)
The structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows for the formation of heterojunctions with small chain stress. The combination of the insulation nature of the former and the quasi-metallic property of t
Externí odkaz:
http://arxiv.org/abs/2012.04021
Autor:
Santos, Ramiro M. dos, Giozza, William F., Júnior, Rafael T. de Sousa, Filho, Demétrio A. da Silva, Júnior, Luiz A. Ribeiro
Publikováno v:
Electron. Struct. 3 014006 (2021)
Since the rising of graphene, boron nitride monolayers have been deeply studied due to their structural similarity with the former. A hexagonal graphene-like boron-carbon-nitrogen (h-BCN) monolayer was synthesized recently using bis-BN cyclohexane (B
Externí odkaz:
http://arxiv.org/abs/2011.13318
Autor:
da Cunha, Wiliam F., Júnior, Marcelo L. Pereira, Giozza, William F., Junior, Rafael T. de Sousa, Júnior, Luiz A. Ribeiro, Silva, Geraldo M. e
Porous graphene (PG) forms a class of graphene-related materials with nanoporous architectures. Their unique atomic arrangements present interconnected networks with high surface area and high pore volume. Some remarkable properties of PG, such as hi
Externí odkaz:
http://arxiv.org/abs/2011.02471
Autor:
Júnior, M. L. Pereira, de Araújo, C. M. Viana, de Sousa, J. M., Júnior, R. T. de Sousa, Júnior, L. F. Roncaratti, Giozza, W. F., Júnior, L. A. Ribeiro
Publikováno v:
Condensed Matter 5, 73, 2020
We carried out fully-atomistic reactive molecular dynamics simulations to study the elastic properties and fracture patterns of transition metal dichalcogenide (TMD) MoX2 (X=S, Se, Te) membranes, in their 2H and 1T phases, within the framework of the
Externí odkaz:
http://arxiv.org/abs/2010.11976