Investigation of structural and electronic properties of N2O4 adsorbed on C20 fullerene

We report density functional theory calculations for structural and electronic properties of N2O4 adsorbed on C-20 fullerene. At the beginning of the study, the isomers of N2O4 molecule were obtained and their structural properties were investigated. Our total energy calculations showed that the sym-N2O4 has lower energy than the other isomers. Therefore, it was selected as the most stable isomer of all. The structural properties of N2O4 isomers determined in this study were in agreement with previous studies. Various possible adsorption geometries were taken into consideration during the adsorption process of the N2O4 molecule onto the fullerene surface. The most stable four structures were obtained without any constraints by performing full structural optimizations. The adsorption energies of these optimized stable structures were calculated as - 3.16, - 3.35, - 3.27, and - 3.18 eV for LDA and - 2.26, - 2.61, - 2.51, and - 2.27 eV for PBE. These calculated values showed that the adsorption process can be evaluated as a chemisorption. GapHL values were calculated as 1.46, 1.41, 1.21, and 1.28 eV for LDA and 1.45, 0.34, 0.86, and 1.25 eV for PBE. The results obtained in this study regarding the N2O4 adsorption onto the C-20 surfaces can be expected to guide future experimental and theoretical studies related to new hybrid semi-conductor material.