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| DOI | 10.1016/J.PHYSE.2019.02.017 | ||||
| Año | 2019 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
The structural, electronic and optical properties of an isomer proposed for the boron nitride cage (BN; BxNy; x = 47, y = 53) in the gas phase were carried out by means of DFT calculations. The results of the quantum simulations indicate there is not magnetism associated to the stable structure with neutral charge. However, the system exhibits a high cohesion energy ( - 6.08 eV/atom), this feature is relating to its high chemical stability. The quantum descriptors indicate a moderate polarity, low chemical reactivity as well as low work function for this nano-cage. This system has electronic behavior like-conductor, opposite to others BN nanostructures. On the other hand, the electronic absorption spectrum was obtained using six density functionals under the formalism of the time-dependent DFT and show a good agreement with the experimental data, these calculations reveal a strong absorption band at approximate to 260 nm in the UV region. The natural transition orbitals suggest an intramolecular charge transfer inside of BN cage, and the laplacian of the electron density evaluated in the bond critical points confirms that the cage is stabilized by the presence of homo-nuclear bonds B-B and N-N.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | Rodriguez Juarez, A. | - |
Inst Tecnol Super Tlaxco - México
Centro - México |
| 1 | Juárez, A. Rodríguez | - |
Centro - México
Inst Tecnol Super Tlaxco - México |
| 2 | Ortiz-Chi, F. | Hombre |
Univ Juarez Autonoma Tabasco - México
Universidad Juárez Autónoma de Tabasco - México |
| 3 | Borges-Martinez, Merlys | - |
Universidad de Santiago de Chile - Chile
|
| 4 | CARDENAS-JIRON, GLORIA INES | Mujer |
Universidad de Santiago de Chile - Chile
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| 5 | Salazar Villanueva, M. | - |
Benemerita Univ Autonoma Puebla - México
|
| 5 | Villanueva, M. Salazar | - |
Benemérita Universidad Autónoma de Puebla - México
|
| 6 | Chigo-Anota, Ernesto | Hombre |
Benemerita Univ Autonoma Puebla - México
|
| 6 | Anota, E. Chigo | - |
Universidad Nacional Autónoma de México - México
Benemérita Universidad Autónoma de Puebla - México |
| Fuente |
|---|
| CONICYT |
| Universidad de Chile |
| CONICYT (Chile) |
| Fondo Nacional de Desarrollo Científico y Tecnológico |
| Consejo Nacional de Innovacion, Ciencia y Tecnologia |
| VIEP-BUAP |
| Benemérita Universidad Autónoma de Puebla |
| Proyecto Basal (Chile) |
| Cuerpo Academico Ingenieria en Materiales |
| National Laboratory Supercomputing Southeast housed in the BUAP |
| Red Internacional para el estudio de sistemas hibridos grafenofullereno |
| FONDECYT 1171719/CONICYT |
| Agradecimiento |
|---|
| This work was partially supported by VIEP-BUAP (Grant: CHAE-ING19-G), Cuerpo Academico Ingenieria en Materiales (BUAP-CA-177) and Red Internacional para el estudio de sistemas hibridos grafenofullereno (Conricyt-RED170303). We thank the support given by the National Laboratory Supercomputing Southeast housed in the BUAP.G.C.-J. thanks the financial support of Projects FONDECYT 1171719/ CONICYT (CHILE) and Proyecto Basal USA1799_CG241216/USACH (CHILE). Powered@NLHPC: This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02) of University of Chile M.B.-M. thanks to CONICYT by a Doctorate fellowship. |
| This work was partially supported by VIEP-BUAP (Grant: CHAE-ING19-G ), Cuerpo Académico Ingeniería en Materiales ( BUAP-CA-177 ) and Red Internacional para el estudio de sistemas híbridos grafeno-fullereno ( Conricyt-RED170303 ). We thank the support given by the National Laboratory Supercomputing Southeast housed in the BUAP. G.C.-J. thanks the financial support of Projects FONDECYT 1171719/CONICYT (CHILE) and Proyecto Basal USA1799_CG241216/USACH (CHILE). Powered@NLHPC: This research was partially supported by the supercomputing infrastructure of the NLHPC ( ECM-02 ) of University of Chile M.B.-M. thanks to CONICYT by a Doctorate fellowship. |