Regular Article

DFT study for Structural and Electronic Properties of N₂O₃ Adsorption onto C₂₀ Fullerene

Faculty of Engineering, Department of Computer Engineering, Bolu Abant İzzet Baysal University, 14280 Bolu, Turkey

^a e-mail: ferhatdemiray@ibu.edu.tr

Received: 6 March 2020
Received in final form: 8 July 2020
Published online: 1 September 2020

Abstract

Structural and electronic properties of N₂O₃ adsorbed on C₂₀ fullerene were investigated by Density Functional Theory. Before N₂O₃ was adsorbed on C₂₀ fullerene surface, the structural properties of the isomers of the N₂O₃ were calculated. According to the total energy calculations, asym-N₂O₃ is the most stable isomer since it has lower energy than the other two isomers. Data obtained for the structural properties of N₂O₃ molecule are in agreement with the previous studies. After full structural optimization without any restrictions, the most stable structures were obtained. The adsorption energies with no dissociation of N₂O₃ were in the range of −2.88 to −3.55 eV for LDA and −2.02 to −2.45 eV for GGA. On the other hand, the dissociative adsorption yields a lower total energy with E_ads values of −3.72 and −2.93 eV in LDA and GGA, respectively. According to these values, adsorption can be evaluated as chemisorption for all stable structures. The adsorption occurs with no reaction barriers except for one configuration. Although the co-adsorption of NO and NO₂ molecules on the same fullerene is energetically less favorable compared to their adsorptions on separate fullerenes, the dissociative co-adsorption occurs with no energy barrier. The electronic structures are dominated by charge transfer from the fullerene to the adsorbate. The obtained HOMO-LUMO gap (GapHL) values are in the range of 1.02 and 1.35 eV for both LDA and GGA, respectively. The results presented here can be expected to guide future experimental and theoretical studies as new hybrid material.