636 citations
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4 papers · 2 filters
2D Porphyrazine: A New Nanoporous Material
R. M. Tromer, M. L. Pereira Junior, L. A. Ribeiro Junior +1
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 applicati…
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.…
A DFT Study of the Electronic, Optical, and Mechanical Properties of a Recently Synthesized Monolayer Fullerene Network
Raphael M. Tromer, Luiz A. Ribeiro Junior, Douglas S. Galvão
Closely packed quasi-hexagonal and quasi-tetragonal crystalline phase of C molecules (named qHPC) was recently synthesized. Here, we used DFT simulations to investiga…
Variation in defects and properties in composite of ZnO and α-Fe2O3 for methyl blue dye removal
Boris Wareppam, K. Priyananda Singh, N. Joseph Singh +5
The plasma deposition wall coated composite of ZnO and α-Fe2O3 (ZF-W) after exposure to ~ 2000 °C, mostly considered as waste-materials and cleaned out from the deposition unit, wa…