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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Nanoporous carbon superstructures based on covalent bonding of porous fullerenes

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Author(s):
Silveira, Julian F. R. V. [1] ; Pagnussati, Rafaela A. [1] ; Kleinpaul, Julia [1] ; Paupitz, Ricardo [2] ; Muniz, Andre R. [1]
Total Authors: 5
Affiliation:
[1] Univ Fed Rio Grande Sul UFRGS, Dept Chem Engn, BR-90040040 Porto Alegre, RS - Brazil
[2] Sao Paulo State Univ UNESP, Dept Phys, BR-13506900 Rio Claro, SP - Brazil
Total Affiliations: 2
Document type: Journal article
Source: Carbon; v. 130, p. 424-432, APR 2018.
Web of Science Citations: 5
Abstract

Highly porous and mechanically stable nanostructures are of great interest for applications in selective membranes, adsorbents, catalysts and sensors. In this study, we use Density Functional Theory calculations and Molecular Dynamics (MD) simulations to demonstrate the feasibility of a novel class of porous carbon-based nanostructures with uniform pore size distributions, formed by covalent bonding of porous fullerenes. Their corresponding mechanical and electronic properties are evaluated, and results show that they typically exhibit an outstanding mechanical strength and electronic behavior ranging from metallic to semiconducting, depending on the hybridization of the covalent interconnections and dimensionality. The efficacy of these materials as molecular sieves is also demonstrated using MD simulations of gas transport across the nanoporous structure. This combination of properties makes these nanostructures suitable for the development of novel porous functional materials with several potential applications. (c) 2018 Elsevier Ltd. All rights reserved. (AU)

FAPESP's process: 14/15521-9 - Structural and electronic properties of molecular and bi-dimensional systems
Grantee:Ricardo Paupitz Barbosa dos Santos
Support type: Regular Research Grants