DFT Study for Structural and Electronic Properties of N 2 O 3 Adsorption Onto C 20 Fullerene

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 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.