The boron nitride (B116N124) fullerene: Stability and electronic properties from DFT simulations

The B116N124 fullerene with homonuclears bonds and behavior conductor-like. [Display omitted] •Stability and Electronic properties emerges in B116N124 fullerene.•The main feature of this fullerene is its behavior conductor-like.•The absorption spectra indicates that presenting a similar behaviour to...

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Bibliographic Details
Published in:Chemical physics letters 2020-02, Vol.741, p.137097, Article 137097
Main Authors: Rodríguez Juárez, A., Ortíz-Chi, F., Pino-Ríos, R., Cárdenas-Jirón, G., Salazar Villanueva, M., Chigo Anota, E.
Format: Article
Language:English
Subjects:
Boron nitride fullerene
Conductor behaviour
DFT theory
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Summary:The B116N124 fullerene with homonuclears bonds and behavior conductor-like. [Display omitted] •Stability and Electronic properties emerges in B116N124 fullerene.•The main feature of this fullerene is its behavior conductor-like.•The absorption spectra indicates that presenting a similar behaviour to BN systems. The stability, electronic and optical properties of an isomer of B116N124 fullerene were analyzed by using the DFT calculations. The results indicate that the structure is stable and exhibits a high cohesion energy (Ecoh = −7.82 eV/atom). The quantum descriptors of this fullerene revealed: low values for polarity, chemical reactivity and work function, as well as electronic behavior like conductor. According to above features, this system can be considered in electrical, electronic or biological applications. This cluster presents its highest absorption peak around 244–281 nm and it was characterized through the natural transition orbitals showing a π → π* behavior.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2020.137097