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Revisiting hollow all-carbon structures: Aromaticity and kinetic stability
Indexado
WoS WOS:001055146600001
Scopus SCOPUS_ID:85161053541
DOI 10.1016/J.DIAMOND.2023.110057
Año 2023
Tipo artículo de investigación

Citas Totales

Autores Afiliación Chile

Instituciones Chile

% Participación
Internacional

Autores
Afiliación Extranjera

Instituciones
Extranjeras


Abstract



In this work, the aromaticity of the so-called hollow carbon structures, previously proposed as an novel allotrope of carbon, has been revisited through the bifurcation values of the electron localization function (ELF) as a complement to the previous results obtained through the magnetic criterion for Gaudiene (C72). Additionally, we studied systems with 162, 216, and 648 carbon atoms were studied. Since, in large systems, the use of methodologies such as DFT can often be prohibitive, the GFN2-xTB method has been applied, whose wavefunction has been used to calculate the ELF. To the authors' knowledge, this is the first time an ELF study has been carried out with large systems and this method. On the other hand, the kinetic stability has been evaluated using molecular dynamics simulations at different temperatures. The results show that the hollow carbon structures present aromatic character, leading to high thermodynamic and kinetic stability, making them good candidates for exploring diverse and interesting applications. Finally, it is demonstrated that GFN2-xTB imethod allows the successful study of large systems where the analysis using DFT or post-Hartree-Fock calculations would have a high computational cost.

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Disciplinas de Investigación



WOS
Physics, Condensed Matter
Physics, Applied
Materials Science, Multidisciplinary
Materials Science, Coatings & Films
Scopus
Chemistry (All)
Materials Chemistry
Electrical And Electronic Engineering
Electronic, Optical And Magnetic Materials
Mechanical Engineering
Physics And Astronomy (All)
SciELO
Sin Disciplinas

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Publicaciones WoS (Ediciones: ISSHP, ISTP, AHCI, SSCI, SCI), Scopus, SciELO Chile.

Colaboración Institucional



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Autores - Afiliación



Ord. Autor Género Institución - País
1 OSORIO-DURANGO, EDISON JAVIER Hombre Universidad de Las Américas, Chile - Chile
Univ Las Amer - Chile
2 Rios, Ricardo Pino Hombre Universidad Arturo Prat - Chile

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Financiamiento



Fuente
Universidad de Chile
Fondo Nacional de Desarrollo Científico y Tecnológico
Agencia Nacional de Investigación y Desarrollo
National Agency for Research and Development (ANID) through FONDECYT
Agenția Națională pentru Cercetare și Dezvoltare
NLHPC (ECM-02) of the Universidad de Chile

Muestra la fuente de financiamiento declarada en la publicación.

Agradecimientos



Agradecimiento
R.P.−R. thank the financial support of the National Agency for Research and Development (ANID) through FONDECYT project 1230571 . Powered@NLHPC: this research was partially supported by the supercomputing infrastructure of the NLHPC (ECM−02) of the Universidad de Chile .
R.P.-R. thank the financial support of the National Agency for Research and Development (ANID) through FONDECYT project 1230571. Powered@NLHPC: this research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02) of the Universidad de Chile.

Muestra la fuente de financiamiento declarada en la publicación.