Impacts of Fe and Ru Atomic Dopants on the Structural and Electronic Features of a Graphene Flake: DFT Outlook

Muhammad Da'i; Osman Murat Ozkendir; Mahmoud Mirzaei

doi:10.5281/zenodo.10403167

Authors

Muhammad Da'i Faculty of Pharmacy, Universitas Muhammadiyah Surakarta, Surakarta, Indonesia https://orcid.org/0000-0003-3083-7875
Osman Murat Ozkendir Laboratory of Molecular Computations (LMC), Department of Natural and Mathematical Sciences, Faculty of Engineering, Tarsus University, Tarsus, Türkiye https://orcid.org/0000-0002-0810-9938
Mahmoud Mirzaei Laboratory of Molecular Computations (LMC), Department of Natural and Mathematical Sciences, Faculty of Engineering, Tarsus University, Tarsus, Türkiye https://orcid.org/0000-0001-9346-4901

DOI:

https://doi.org/10.5281/zenodo.10403167

Keywords:

Atomic Dopant, Density Functional Theory, Electronic Structure, Graphene

Abstract

Density functional theory (DFT) calculations were performed for investigating the impacts of iron (Fe) and ruthenium (Ru) on the structural and electronic features of a graphene (Gr) flake for providing insights into the customization of nanostructures for desired purposes. The results indicated a planar stability for each of FeGr and RuGr models, in which the central area of both models were wider than the pure Gr model. Additionally, the electronic molecular orbital features indicated the variations of frontier molecular orbital levels in the atomic doped models but with different changes for the FeGr and RuGr models in comparison with the pure Gr model. While the FeGr model was proposed to work as a better conductor in comparison with the pure Gr, the RuGr model was proposed to work as a batter capacitor. Variation of molecular orbitals of both models were significant to be monitored by the diagrams of density of states (DOS) and their quantitative values indicated characteristic and unique features for the doped models. Finally, the features of FeGr and RuGr customized them for the specific applications of better conductors of better capacitors.

References

Barra, A., Nunes, C., Ruiz-Hitzky, E. and Ferreira, P., Green carbon nanostructures for functional composite materials, International Journal of Molecular Sciences 23 (3), 1848 (2022).

Kumar, N., Chamoli, P., Misra, M., Manoj, M.K. and Sharma, A., Advanced metal and carbon nanostructures for medical, drug delivery and bio-imaging applications, Nanoscale 14 (11), 3987-4017 (2022).

Antunes, J.M., Pereira, A.F. and Sakharova, N.A., Overview on the evaluation of the elastic properties of non-carbon nanotubes by theoretical approaches, Materials 15 (9), 3325 (2022).

Esfahani, S., Akbari, J., Soleimani-Amiri, S., Mirzaei, M. and Ghasemi Gol, A., Assessing the drug delivery of ibuprofen by the assistance of metal-doped graphenes: insights from density functional theory, Diamond and Related Materials 135, 109893 (2023).

Tang, F., Xia, W., Zhang, H., Zheng, L., Zhao, Y., Ge, J. and Tang, J., Synthesis of Fe-doped carbon hybrid composed of CNT/flake-like carbon for catalyzing oxygen reduction, Nano Research 15 (7), 6670-6677 (2022).

Yan, Y., Yang, Q., Shang, Q., Ai, J., Yang, X., Wang, D. and Liao, G., Ru doped graphitic carbon nitride mediated peroxymonosulfate activation for diclofenac degradation via singlet oxygen, Chemical Engineering Journal 430, 133174 (2022).

Ci, Q., Wang, Y., Wu, B., Coy, E., Li, J.J., Jiang, D., Zhang, P. and Wang, G., Fe‐doped carbon dots as NIR‐II fluorescence probe for in vivo gastric imaging and pH detection, Advanced Science 10 (7), 2206271 (2023).

He, R., Yang, P., Huang, Q. and Yang, L., Electrospun nano-Ru doped carbon nanofibers for efficient alkaline hydrogen evolution reaction, Chemical Physics Letters 809, 140147 (2022).

Zhang, F., Yang, K., Liu, G., Chen, Y., Wang, M., Li, S. and Li, R., Recent advances on graphene: synthesis, properties and applications, Composites Part A: Applied Science and Manufacturing 160, 107051 (2022).

Razaq, A., Bibi, F., Zheng, X., Papadakis, R., Jafri, S.H.M. and Li, H., Review on graphene-, graphene oxide-, reduced graphene oxide-based flexible composites: from fabrication to applications, Materials 15 (3), 1012 (2022).

Mirzaei, M., Rasouli, A.H. and Saedi, A., HOMO-LUMO photosensitization analyses of coronene-cytosine complexes, Main Group Chemistry 20 (4), 565-573 (2021).

Harismah, K., Mirzaei, M. and Moradi, R., DFT studies of single lithium adsorption on coronene, Zeitschrift für Naturforschung A 73 (8), 685-691 (2018).

Sumiya, Y., Harabuchi, Y., Nagata, Y. and Maeda, S., Quantum chemical calculations to trace back reaction paths for the prediction of reactants, JACS Au 2 (5), 1181-1188 (2022).

Mirzaei, M., Density functional study of defects in boron nitride nanotubes, Zeitschrift für Physikalische Chemie 223 (7), 815-823 (2009).

Selvam, P., Tsuboi, H., Koyama, M., Endou, A., Takaba, H., Kubo, M., Del Carpio, C.A. and Miyamoto, A., Computational chemistry for industrial innovation, Reviews in Chemical Engineering 22 (6), 377-470 (2006).

Li, G. and Tan, Y., The construction and application of asphalt molecular model based on the quantum chemistry calculation, Fuel 308, 122037 (2022).

Yaraghi, A., Ozkendir, O.M. and Mirzaei, M., DFT studies of 5-fluorouracil tautomers on a silicon graphene nanosheet, Superlattices and Microstructures 85, 784-788 (2015).

Chen, J., Min, F., Liu, L. and Cai, C., Systematic exploration of the interactions between Fe-doped kaolinite and coal based on DFT calculations, Fuel 266, 117082 (2020).

Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., et al., Gaussian 09 program, Gaussian Inc., Wallingford, CT (2009).

Pritchard, B.P., Altarawy, D., Didier, B., Gibson, T.D. and Windus, T.L., New basis set exchange: an open, up-to-date resource for the molecular sciences community, Journal of Chemical Information and Modeling 59 (11), 4814-4820 (2019).