Investigation On The Stabilities And Structures Of Nitrogen-doped Fullerene C₂₀ And ZnO Clusters

The ground state structures and stabilities of nitrogen-doped fullerene C20and ZnO clusters have been studied by using the Amsterdam Density Functional (ADF) program. The ADF program, based on first principle, is one of the sophisticated methods. Due to apply linear scaling and parallel implementations, the calculations perform efficiently and accurately.Firstly, we have investigated the stabilities of the ground state structures for nitrogen-doped fullerene C20systematically. We find that compared with pure clusters, the oxidation capacity of nitrogen-doped clusters reduces while the reducing capacity of nitrogen-doped clusters enhancements; The more number of nitrogen doped into clusters, the more serious destroy the clusters experience; In certain extent, nitrogen doping enhances the stability of clusters.Secondly, we have studied the the stabilities of the ground state structures for ZnnOm(n+m=10) clusters detailedly. When the number of O atom is more than the number of Zn atom, the cluster is unstable; When the number of O atom is less than or equal to the number of Zn atom, the cluster is stable relatively. We speculate that some oxide anion vacations are occupied by electrons donated from the Zinc atoms that results in the stabilition of ZnnOm(n+m=10,n>m) clusters; Zn5O5cluster is the most stable one and Zn7O3is the most unstable one among others.Because two Zinc atoms effect the process of two oxyen atoms forming symmetric π bonds that reduce the stability of the entire cluster.Finally, we have focused on the the stabilities of the ground state structures for proportional ZnO mixed clusters detailedly. It is found that ground state structures of proportional ZnnOn(n=1-11) mixed clusters is all alternate arrangement. Binding energy increases by8electron volt by adding one pair of ZnO; The ground state structures of proportional Znn0n(n=1-7) mixed clusters are plane, while The ground state structures of proportional ZnnOn(n=8-11) mixed clusters are three-dimensional; The bond length of Zn-O monotone decreases with the number of n increases.