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Crystals 2018, 8(5), 208; https://doi.org/10.3390/cryst8050208

Optical Absorption and Reflectivity of a Molecular Cluster of Lithium Niobate Adsorbed on a Graphene Layer

1
Escuela Superior de Ingeniería Mecánica y Eléctrica, Instituto Politécnico Nacional, Avenida Instituto Politécnico Nacional S/N, Gustavo A. Madero, San Pedro Zacatenco, 07738 CDMX México, Mexico
2
Tecnológico de Estudios Superiores Iztapaluca, Km. 7 carretera Ixtapaluca-Coatepec, San Juan Coatepec, Iztapaluca, 56580 Estado de México, Mexico
3
Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, 01000 CDMX México, Mexico
*
Author to whom correspondence should be addressed.
Received: 15 April 2018 / Revised: 7 May 2018 / Accepted: 8 May 2018 / Published: 10 May 2018
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Abstract

We used density functional theory to study the adsorption of a molecular cluster of lithium niobate (LiNbO3) on a graphene layer. The cluster size is about 1.2 nm, and it has 11 molecules. We optimized the cluster, and then we calculated its interaction with the optimized graphene layer. We found that the cluster is adsorbed on the graphene layer with an adsorption energy of −2.2213 eV (−0.068 eV/atom). Afterwards, we calculated the reflectivity, and the optical absorption coefficients of the system cluster-graphene and of a graphene layer alone, to make a comparison. We found large differences in the values of these properties of the new system, with respect to the corresponding ones of graphene. We performed our calculations using the general gradient approximation (GGA), and the GGA modified for van der Waals interactions in order to take into account the long-range correlations. View Full-Text
Keywords: lithium niobate cluster; density functional theory; adsorption on graphene; optical absorption and reflectivity lithium niobate cluster; density functional theory; adsorption on graphene; optical absorption and reflectivity
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Salas, O.; Garces, E.; Magana, L.F. Optical Absorption and Reflectivity of a Molecular Cluster of Lithium Niobate Adsorbed on a Graphene Layer. Crystals 2018, 8, 208.

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