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 [C24H12] 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 (C24H11)(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).


a b s t r a c t
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

Value of the Data
• The data reported in this work will provide new insights for the aluminum-substituent effect on the geometric structure, reactivity, optoelectronic, linear and nonlinear optical properties of graphene oxide nanosheet models based on the coronene molecule. • The data will be useful for the researchers in engineering, chemistry and physics to propose new efficient materials which can able to replace graphene oxide nanosheet in the technological applications such as optical switching, optical limiting, saturable absorption, frequency conversion, pulse shaping, light-to-energy conversion, drug delivery process, …etc. • These data inform us about the ideal doping positions of the aluminum atom within the coronene molecule-based graphene oxide nanosheet that enhance their intrinsic characteristics, useful for further investigations. • The Cartesian coordinates provided as supplementary file, would be useful for further investigations on circular model of graphene oxide nanosheet and its aluminum doped-derivatives.

Data Description
The data provided in this work were useful in understanding the effects of aluminum atom doping on circular graphene oxide model. All performed calculations were carried out in the gas phase. Figs. 1 and 2 show the HOMO and LUMO orbitals of the graphene oxide isomers derivatives (GON1-Alx and GON2-Alx) obtained from the B3LYP/6-31 + G(d,p) theory level. The UV-vis spectra of the two graphene oxide isomers and their aluminum-doped derivatives evaluated at the time-dependent (TD) B3LYP and B3LYP-D3/6-31 + G(d,p) level of theory are displayed in Figs. 3 and 4 . Tables 1 and 2 report the wavenumbers associated to the IR spectra characteristic peaks of both proposed graphene oxide isomers computed at the B3LYP, B3LYP-D3 and ωB97XD/6-31 + G(d,p) levels of theory and those associated to the IR spectra characteristic peaks reported in the literature in order to validate the structural model of both proposed graphene oxide nanosheets. Tables 3 and 4 provide the electronic energies and reactivity parameter data of both graphene oxide isomers (GON1 and GON2) and their aluminum-doped derivatives (GON1-Alx and GON2-Alx, x = 1-6), calculated at the B3LYP, B3LYP-D3 and ωB97XD/6-31 + G(d,p) levels of theory. Tables 5 and 6 report the linear and nonlinear optical parameter data of graphene oxide nanosheets and their derivatives followed of those of p -nitro aniline (which is used as a benchmark compound to study the nonlinear optical properties) calculated at the B3LYP, B3LYP-D3 and ωB97XD/6-31 + G(d,p) levels of theory. Tables 7-12 report the optoelectronic parameters data of both graphene oxide isomers and their doped derivatives, calculated at the B3LYP, B3LYP-D3 and ωB97XD/6-31 + G(d,p) levels of theory. The calculation details of all reported results are described in the next section. In addition, we provide in the supplementary material the UV-vis spectra data of all studied compounds computed at the B3LYP, B3LYP-D3/6-31 + G(d,p)

Table 1
Peak assignments of the IR spectra of GON1 isomer obtained at the B3LYP, B3LYP-D3 and ωB97XD/6-31 + G(d,p) levels of theory. When values are presented as in "605-672 , it means that multiple peaks were identified in this range associated with the same type of vibrations. a theoretical and experimental data obtained from Ref. [5] . b theoretical data obtained from Ref. [2] . c experimental data obtained from Ref. [6] . d experimental data obtained from Ref. [7] . e experimental data obtained from Ref. [8] .

Table 2
Peak assignments of the IR spectra of GON2 isomer obtained at the B3LYP, B3LYP-D3 and ωB97XD/6-31 + G(d,p) levels of theory. When values are presented as in "605-656 , it means that multiple peaks were identified in this range associated with the same type of vibrations. a theoretical and experimental data obtained from Ref. [5] . b theoretical data obtained from Ref. [2] . c experimental data obtained from Ref. [6] . d experimental data obtained from Ref. [7] . e experimental data obtained from Ref. [8] . Table 3 The electronic and reactivity properties of GON1 isomer and its GON1-Alx derivatives calculated in gas phase at the B3LYP, B3LYP-D3 and ωB97XD/6-31 + G(d,p) levels of theory.
Methods/basis set Methods/basis set Systems Properties    Table 4 The electronic and reactivity properties of GON2 isomer and its GON2-Alx derivatives calculated in gas phase at the B3LYP, B3LYP-D3 and ωB97XD/6-31 + G(d,p) levels of theory.

Table 10
Maximum transition energy (E), absorption maximum wavelength ( λ), oscillator strength ( f os ), light harvesting efficiency (LHE) and the associated electronic transitions followed by their major contribution of GON2 isomer and its GON2-Alx derivatives calculated in gas phase at the time-dependent (TD) B3LYP/6-31 + G(d,p) level of theory.

Table 11
Maximum transition energy (E), absorption maximum wavelength ( λ), oscillator strength ( f os ), light harvesting efficiency (LHE) and the associated electronic transitions followed by their major contribution of GON1 isomer and its GON1-Alx derivatives calculated in gas phase at the time-dependent (TD) B3LYP-D3/6-31 + G(d,p) level of theory.

Table 12
Maximum transition energy (E), absorption maximum wavelength ( λ), oscillator strength ( f os ), light harvesting efficiency (LHE) and the associated electronic transitions followed by their major contribution of GON2 isomer and its GON2-Alx derivatives calculated in gas phase at the time-dependent (TD) B3LYP-D3/6-31 + G(d,p) level of theory.

Experimental Design, Materials and Methods
All theoretical calculations achieved on all studied compounds were performed with the Gaussian 16 suite of programs, as also described in our previous work [2 , 3] . The structures modeled have been fully optimized in the gas phase using the B3LYP, B3LYP-D3 and ωB97XD/6-31 + G(d,p) levels of theory. Then, we have carried out the frequency calculations on the optimized B3LYP, B3LYP-D3 and ωB97XD structures in order to confirm the true minimum energy optimization. The excitation states of all studied compounds were performed using time-dependent (TD) calculations at the levels of theory used. The UV-Vis spectra of stud-ied compounds and their optoelectronic parameter were simulated from calculated oscillator strengths by GaussSum 3.0 software [4] . Grimme dispersion correction term (D3) associated with the B3LYP-D3 functional was implemented by adding the key option "iop(3/124 = 30) " to the B3LYP hybrid functional. The HOMO and LUMO orbitals, generated from the FCHK files (Gaussian Formatted Checkpoint Files) of Gaussian output files were analyzed to confirm the pushpull models of both studied graphene oxide isomers. Note that we have not provided the FCHK files due to their size. The peak assignment data of the IR spectra, provided as supplementary material, were compared with those of theoretical [2 , 5] and experimental [6][7][8] IR spectra of graphene oxide nanosheets found in the literature in order to validate the structural model of both proposed graphene oxide nanosheets. The frontier molecular orbital energies such as LUMO energy ( E LUMO ) and HOMO energy ( E HOMO ) were found from output files of optimized geometries of the studied compounds. The others electronic energies and reactivity parameters such as HOMO-LUMO gap energy ( E gap ), chemical potential (μ), global hardness ( η), maximum amount of electronic charge index ( Nmax ), global electrophilicity ( ω), vertical ionization potential (VIP) and vertical electron affinity (VEA)) were computed from the formulas found in our preview work [2] . The data of dipole moment (m μ) and major tensor components of polarizability ( α xx , α yy and α zz ) and first hyperpolarizability order ( β xxx , β yyy , β zzz , β xyy , β xzz , β yxx , β yzz , β zxx and β zyy ) were obtained from output files of optimization calculation by adding the key option "polar" to the keyword calculation code. The average polarizability ( < α > ) and first hyperpolarizability order ( β tot ) were calculated using the formulas found in our previous work [2] . Maximum transition energy (E), absorption maximum wavelength ( λ), oscillator strength ( f os ), light-harvesting efficiency (LHE) and nature of the associated electronic transitions followed by their major contribution were acquired from data optoelectronic parameters files provide as supplementary file.

Supporting Information
The raw data of UV-vis spectra of all studied compounds computed at the time-dependent (TD) B3LYP, B3LYP-D3/6-31 + G(d,p) levels of theory, optoelectronic parameters of all studied compounds computed at the B3LYP, B3LYP-D3 and ωB97XD/6-31 + G(d,p) levels of theory, IR spectra of both graphene oxide isomers computed at the B3LYP, B3LYP-D3 and ωB97XD/6-31 + G(d,p) levels of theory and Cartesian coordinates of all studied structures optimized at the B3LYP, B3LYP-D3 and ωB97XD/6-31 + G(d,p) levels of theory are provided as supplementary file.

Declaration of Competing Interest
The authors declare that they have no known competing financial interests or personal relationships which have, or could be perceived to have, influenced the work reported in this article.