Influence of alkali metal superoxides on structure,electronic,and optical properties of Be_(12)O_(12) nanocage:Density functional theory study  

作　　者：Ali Raoof Toosi Hamid Reza Shamlouei Asghar Mohammadi Hesari 

机构地区：[1]Lorestan University,Chemistry Department

出　　处：《Chinese Physics B》2016年第9期381-387,共7页中国物理B（英文版）

摘　　要：The effect of alkali metal superoxides M_3O（M = Li,Na,K） on the electronic and optical properties of a Be_（12）O_（12） nanocage was studied by density functional theory（DFT） and time-dependent density functional theory（TD-DFT）.The energy gaps（Eg） of all configurations were calculated.Generally,the adsorption of alkali metal superoxides on the Be_（12）O_（12） nanocage causes a decrease of Eg.Electric dipole moment μ,polarizability α,and static first hyperpolarizability β were calculated and it was shown that the adsorption of alkali metal superoxides on Be_（12）O_（12） increases its polarizability.It was found that the absorption of M_3 O on Be_（12）O_（12） nanocluster improves its nonlinear optical properties.The highest first hyperpolarizability（β≈ 214000 a.u.） is obtained in the K_3O–Be_（12）O_（12）nanocluster.The TD-DFT calculations were performed to investigate the origin of the first hyperpolarizabilities and it was shown that a higher first hyperpolarizability belongs to the structure that has a lower transition energy.The effect of alkali metal superoxides M_3O（M = Li,Na,K） on the electronic and optical properties of a Be_（12）O_（12） nanocage was studied by density functional theory（DFT） and time-dependent density functional theory（TD-DFT）.The energy gaps（Eg） of all configurations were calculated.Generally,the adsorption of alkali metal superoxides on the Be_（12）O_（12） nanocage causes a decrease of Eg.Electric dipole moment μ,polarizability α,and static first hyperpolarizability β were calculated and it was shown that the adsorption of alkali metal superoxides on Be_（12）O_（12） increases its polarizability.It was found that the absorption of M_3 O on Be_（12）O_（12） nanocluster improves its nonlinear optical properties.The highest first hyperpolarizability（β≈ 214000 a.u.） is obtained in the K_3O–Be_（12）O_（12）nanocluster.The TD-DFT calculations were performed to investigate the origin of the first hyperpolarizabilities and it was shown that a higher first hyperpolarizability belongs to the structure that has a lower transition energy.

关 键 词：Be_（12）O_（12） alkali metal superoxides hyperpolarizability DFT calculation 

分 类 号：O641.1[理学—物理化学]