Assemblies of Superatom clusters with Significant Nonlinear Optical Response

• 作 者: Wei-MingSun;DiWu;YingLi;Zhi-RuLi;
• 机 构: Institute of Theoretical Chemistry,State Key Laboratory of Theoretical and Computational Chemistry,J
• 出 处: 第十二届全国量子化学会议
• 发表日期: 2014年期

　　Superatoms1 are atomic clusters whose properties resemble those of atoms in the Periodic Table.The study of superatoms has ushered a new era in materials science where superatoms,instead of atoms,serve as the building blocks of novel nanostructured materials.2,3 Herein,a new series of superatom assemblies have been achieved by combining the superalkaline earth atom(CLi6)and superhalogen(BeF3).Based on the resulting equilibrium structures,the stabilities and bonding nature as well as magnetic and nonlinear optical(NLO)properties of such assemblies have been systemically investigated by means of density functional theory(DFT)computations.The present investigation gives hints to scientists to extend the research in atomic dimension to direct the interaction between superatoms,and utilize superatoms as building blocks to synthesize novel meaningful materials with unusual properties such as nonlinear optical properties.