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Data of electronic, reactivity, optoelectronic, linear and non-linear optical parameters of doping graphene oxide nanosheet with aluminum atom

We have established a design to increase the absorption capacity, optoelectronic, linear and nonlinear optical properties of the graphene oxide nanosheet (GON) based on the coronene molecule [C(24)H(12)] with the help of doping, using the aluminum atom. The attachment of functional groups to the cor...

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Autores principales: Foadin, Crevain Souop Tala, Tchangnwa Nya, Fridolin, Malloum, Alhadji, Conradie, Jeanet
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8801356/
https://www.ncbi.nlm.nih.gov/pubmed/35146081
http://dx.doi.org/10.1016/j.dib.2022.107840
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author Foadin, Crevain Souop Tala
Tchangnwa Nya, Fridolin
Malloum, Alhadji
Conradie, Jeanet
author_facet Foadin, Crevain Souop Tala
Tchangnwa Nya, Fridolin
Malloum, Alhadji
Conradie, Jeanet
author_sort Foadin, Crevain Souop Tala
collection PubMed
description We have established a design to increase the absorption capacity, optoelectronic, linear and nonlinear optical properties of the graphene oxide nanosheet (GON) based on the coronene molecule [C(24)H(12)] with the help of doping, using the aluminum atom. The attachment of functional groups to the coronene surface was defined according to the Lerf-Klinowski model, based on experimental predictions [1]. Two GON structures (GON1 and GON2 with formula (C(24)H(11))(O)(OH)COOH)) have been proposed for this purpose, and it should be noted that each of them is distinguished by a different distribution of functional groups within their honeycomb lattice. A series of substitutions of the carbon atoms of the two isomers considered GON1 and GON2 were performed with the aluminum atom, resulting in the abbreviated derivative systems GON1-Alx and GON2-Alx (x = 1–6), respectively to each of the GON1 and GON2 units. In this work, we provide data carried out in the gas phase, from density functional theory (DFT) methods that allowed us to understand the effects of aluminum atom doping on the circular graphene oxide nanosheets. First, we report the wavenumber data related to the IR spectrum peak characteristics computed at the B3LYP, B3LYP-D3 and ωB97XD/6–31+G(d,p) levels of theory, that allowed us to validate the designs of both proposed graphene oxide models. Then, we provide electronic, reactivity, optoelectronic, linear and nonlinear optical data parameters of both graphene oxide nanosheets and their aluminum-doped derivatives computed at the B3LYP, B3LYP-D3 and /6-31+G(d,p) levels of theory. Finally the UV-vis spectra of the investigated compounds evaluated from time-dependent (TD) B3LYP and B3LYP-D3/6-31+G(d,p) levels of theory and the HOMO & LUMO orbitals of the derivatives of graphene oxide isomers computed at the B3LYP/6-31+G(d,p) level of theory are provided. In addition, the raw data of UV-vis spectra, optoelectronic parameters, Cartesian coordinates of all studied compounds and also those of IR spectra of both studied graphene oxide models are provided as supplementary file. The data reported in this work are useful to expose some specific positions of aluminum within circular model of graphene oxide nanosheet that improve its electronic, reactive, optoelectronic, linear and nonlinear optical characteristics. All the formulas and details of calculation performed to obtain the data reported in this work are provided in our previous work (Foadin et al., 2020) and summarized in the experimental section of this paper. To learn more about the ideal doping positions of the aluminum atom within both proposed graphene oxide designs that increase their electronic, reactivity, optoelectronic, linear optical and nonlinear optical properties, respectively, please see the corresponding main research paper (Foadin et al., 2022).
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spelling pubmed-88013562022-02-09 Data of electronic, reactivity, optoelectronic, linear and non-linear optical parameters of doping graphene oxide nanosheet with aluminum atom Foadin, Crevain Souop Tala Tchangnwa Nya, Fridolin Malloum, Alhadji Conradie, Jeanet Data Brief Data Article We have established a design to increase the absorption capacity, optoelectronic, linear and nonlinear optical properties of the graphene oxide nanosheet (GON) based on the coronene molecule [C(24)H(12)] with the help of doping, using the aluminum atom. The attachment of functional groups to the coronene surface was defined according to the Lerf-Klinowski model, based on experimental predictions [1]. Two GON structures (GON1 and GON2 with formula (C(24)H(11))(O)(OH)COOH)) have been proposed for this purpose, and it should be noted that each of them is distinguished by a different distribution of functional groups within their honeycomb lattice. A series of substitutions of the carbon atoms of the two isomers considered GON1 and GON2 were performed with the aluminum atom, resulting in the abbreviated derivative systems GON1-Alx and GON2-Alx (x = 1–6), respectively to each of the GON1 and GON2 units. In this work, we provide data carried out in the gas phase, from density functional theory (DFT) methods that allowed us to understand the effects of aluminum atom doping on the circular graphene oxide nanosheets. First, we report the wavenumber data related to the IR spectrum peak characteristics computed at the B3LYP, B3LYP-D3 and ωB97XD/6–31+G(d,p) levels of theory, that allowed us to validate the designs of both proposed graphene oxide models. Then, we provide electronic, reactivity, optoelectronic, linear and nonlinear optical data parameters of both graphene oxide nanosheets and their aluminum-doped derivatives computed at the B3LYP, B3LYP-D3 and /6-31+G(d,p) levels of theory. Finally the UV-vis spectra of the investigated compounds evaluated from time-dependent (TD) B3LYP and B3LYP-D3/6-31+G(d,p) levels of theory and the HOMO & LUMO orbitals of the derivatives of graphene oxide isomers computed at the B3LYP/6-31+G(d,p) level of theory are provided. In addition, the raw data of UV-vis spectra, optoelectronic parameters, Cartesian coordinates of all studied compounds and also those of IR spectra of both studied graphene oxide models are provided as supplementary file. The data reported in this work are useful to expose some specific positions of aluminum within circular model of graphene oxide nanosheet that improve its electronic, reactive, optoelectronic, linear and nonlinear optical characteristics. All the formulas and details of calculation performed to obtain the data reported in this work are provided in our previous work (Foadin et al., 2020) and summarized in the experimental section of this paper. To learn more about the ideal doping positions of the aluminum atom within both proposed graphene oxide designs that increase their electronic, reactivity, optoelectronic, linear optical and nonlinear optical properties, respectively, please see the corresponding main research paper (Foadin et al., 2022). Elsevier 2022-01-19 /pmc/articles/PMC8801356/ /pubmed/35146081 http://dx.doi.org/10.1016/j.dib.2022.107840 Text en © 2022 The Author(s). Published by Elsevier Inc. https://creativecommons.org/licenses/by/4.0/This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Data Article
Foadin, Crevain Souop Tala
Tchangnwa Nya, Fridolin
Malloum, Alhadji
Conradie, Jeanet
Data of electronic, reactivity, optoelectronic, linear and non-linear optical parameters of doping graphene oxide nanosheet with aluminum atom
title Data of electronic, reactivity, optoelectronic, linear and non-linear optical parameters of doping graphene oxide nanosheet with aluminum atom
title_full Data of electronic, reactivity, optoelectronic, linear and non-linear optical parameters of doping graphene oxide nanosheet with aluminum atom
title_fullStr Data of electronic, reactivity, optoelectronic, linear and non-linear optical parameters of doping graphene oxide nanosheet with aluminum atom
title_full_unstemmed Data of electronic, reactivity, optoelectronic, linear and non-linear optical parameters of doping graphene oxide nanosheet with aluminum atom
title_short Data of electronic, reactivity, optoelectronic, linear and non-linear optical parameters of doping graphene oxide nanosheet with aluminum atom
title_sort data of electronic, reactivity, optoelectronic, linear and non-linear optical parameters of doping graphene oxide nanosheet with aluminum atom
topic Data Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8801356/
https://www.ncbi.nlm.nih.gov/pubmed/35146081
http://dx.doi.org/10.1016/j.dib.2022.107840
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