Theoretical Study Of Molecular Nitrogen Adsorption On W_n Clusters

On this paper,the dissociation of molecular nitrogen adsorption on W_n clusters is studied.The basis set LANL2DZ and the corresponding Los Alamos relativistic effective core potential(RECP) are used to take into account scalar relativistic effects.The calculations are carried out by using density functional methods in Gaussian03. Firstly we optimized their geometries of W_n clusters. Secondly, we optimized anionic, cationic, and neutral W_n N₂(n=1-5) clusters. We optimized the geometries from as many as possible starting geometries including both two and three dimensional structures in order to avoid to trapping into and local minima. At last, we calculated adsorption energy,N-N bond length r and W_n average bond length. And,we had compared and analyzed the datas. In conclusion,we can obtain the stabilizable structure of molecular nitrogen adsorption on anionic, cationic, and neutral W_n (n=1-5) clusters.And it can put up ability of adsorption by all means. Ability of molecular nitrogen adsorption on W_n is better than the other hand,and adsorption energy is comparatively calm. On this paper,the key points are studied including the following aspects:1,optimized geometries of W_n clusters anionic W_n^- :cationic W_n⁺:neutral W_n:2,optimized geometries of W_n N₂ clustersoptimized geometries of anionic W_n N₂ clusters: optimized geometries of cationic W_n N₂ clusters:optimized geometries of neutral W_n N₂ clusters...