【作者单位】Affiliations 1 Department of Physics, Institute of Computational and Applied Physics, Taiyuan Normal University, Jinzhong, China. 2 School of Chemistry and Chemical Engineering, Shanxi Datong University, Datong, China. 3 Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun, China.
【年份】2022
【卷号】Vol.10
【页码】918704
【ISSN】2296-2646
【关键词】aluminum nitride nanocage density functional theory excess electron compound first hyperpolarizabilities nonlinear optical response .
【摘要】 By replacing one Al or N atom of aluminum nitride nanocage AlN with an alkaline-earth metal atom, two series of compounds, namely, M@AlN and M@AlN , were constructed and investigated in theory. The substituted effect of alkaline-earth metal on the ge...
