DFT study for Structural and Electronic Properties of N 2 O 3 Adsorption onto C 20 Fullerene
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THE EUROPEAN PHYSICAL JOURNAL D
Regular Article
DFT study for Structural and Electronic Properties of N2O3 Adsorption onto C20 Fullerene Ferhat Demiraya ˙ Faculty of Engineering, Department of Computer Engineering, Bolu Abant Izzet Baysal University, 14280 Bolu, Turkey Received 6 March 2020 / Received in final form 8 July 2020 Published online 1 September 2020 c EDP Sciences / Societ`
a Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2020 Abstract. Structural and electronic properties of N2 O3 adsorbed on C20 fullerene were investigated by Density Functional Theory. Before N2 O3 was adsorbed on C20 fullerene surface, the structural properties of the isomers of the N2 O3 were calculated. According to the total energy calculations, asym-N2 O3 is the most stable isomer since it has lower energy than the other two isomers. Data obtained for the structural properties of N2 O3 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 N2 O3 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 Eads 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.
1 Introduction Nitrogen oxides are the compounds formed by nitrogen and oxygen atoms or a combination of their different molecules. Nitrogen oxides display a wide variety of molecular structures due to high electronegativity of N and O atoms and their atomic radii being very close to each other. Nitrogen oxides expressed as NOx or Nx Oy , which comprises seven different types; NO (nitric oxide), NO2 (nitrogen dioxide), N2 O (nitrous oxide), N2 O2 (dinitrogen dioxide), N2 O3 (dinitrogen trioxide), N2 O4 (dinitrogen tetraoxide) and N2 O5 (dinitrogen pentaoxide) [1–3]. Aerosol can be defined as the suspension of solid and liquid particles in a gas and all the particles in the air are defined as an aerosol. The diameter of these particles varies between 10−9 and 10−4 meters. Aerosols are two-phase or three-phase systems. The two-phase aerosol system consists of solid and liquid particles dispersed in the gas. In three phase systems, a solid particle serves as a nucleus and water vap
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