【作者单位】1Department of Physics, Institute of Computational and Applied Physics, Taiyuan Normal University, Jinzhong, China;2School of Chemistry and Chemical Engineering, Shanxi Datong University, Datong, China;3Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun, China
【年份】2022
【卷号】Vol.10
【关键词】nonlinear optical response excess electron compound aluminum nitride nanocage first hyperpolarizabilities density functional theory
【摘要】 By replacing one Al or N atom of aluminum nitride nanocage Al12N12 with an alkaline-earth metal atom, two series of compounds, namely, M@Al12N11 and M@Al11N12 , were constructed and investigated in theory. The substituted effect of alkaline-earth met...
