The geometries of the molecules of eight organic additives were optimized and the net charge,E HOMO andE LUMO were obtained using AM method, respectively. The result shows that there is the correlation between the lev...The geometries of the molecules of eight organic additives were optimized and the net charge,E HOMO andE LUMO were obtained using AM method, respectively. The result shows that there is the correlation between the leveling property and the frontier orbital energy levels of these additives, and the adsorption models and leveling mechanics were discussed. The rule between the frontier orbital energy levels and the leveling property is verified by the experiments.展开更多
基金The National Natural Science Foundation of China(59331030)
文摘The geometries of the molecules of eight organic additives were optimized and the net charge,E HOMO andE LUMO were obtained using AM method, respectively. The result shows that there is the correlation between the leveling property and the frontier orbital energy levels of these additives, and the adsorption models and leveling mechanics were discussed. The rule between the frontier orbital energy levels and the leveling property is verified by the experiments.
