Theoretical studies of multiple-scattering-cluster theory of local structure of N₂O multilayer

The multiple-scattering-cluster(MSC) method has been employed to calculate the nitrogen 1 s near edge X-ray absorption fine structure(NEXAFS) of the N ₂O multilayer. The local structure model of the N₂O multilayer has been proposed for the first time. The MSC calculation shows that the N₂O molecules in the multilayer are arranged as layered dislocation chains, which show a short-range order. The distances between the neighbor molecules and between the neighbor molecular layers are equal to 0.233 nm and 0.240-0.245 nm, respectively. The self-consistent field(SCF) DV-Xα method has been employed to calculate the electronic structure of the N ₂O multilayer, which confirms the MSC results, and reveals the physical origin of the weak features in the N 1 s NEXAFS spectrum. The analysis of the interaction between the N₂O molecules has shown that the structure of the N₂O multilayer shows a self-assembly characteristic.