Mohammadi Hesari Asghar, Shamlouei Hamid Reza, Raoof Toosi Ali
Chemistry Department, Lorestan University, Khorram Abad, Iran.
J Mol Model. 2016 Aug;22(8):189. doi: 10.1007/s00894-016-3044-7. Epub 2016 Jul 22.
The effect of alkali metal oxides M n O (M = Li, Na, K; n = 2, 3, 4) on the geometric, electronic, and linear and nonlinear optical properties of the Mg12O12 nanocage was investigated by density-functional-based methods. According to the computational results, these alkali metal oxides are adsorbed on the Mg12O12 nanocage because this adsorption reduces its energy gap. The static first hyperpolarizability (β 0) of the nanocage is dramatically increased in the presence of the alkali metal oxides, with the greatest increase seen in the presence of the superalkalis (i.e., M3O; M = Li, Na, and K). The highest first hyperpolarizability (β 0 ≈ 600,000 a.u.) was calculated for K3O@Mg12O12, which was considerably more than that for Mg12O12. The thermodynamic properties and relative stabilities of these inorganic compounds are discussed. Graphical Abstract Optimized structure and DOS spectrum of K3O(e@Mg12O12).
采用基于密度泛函的方法研究了碱金属氧化物(M_nO)（(M = Li)、(Na)、(K)；(n = 2)、(3)、(4)）对(Mg_{12}O_{12})纳米笼的几何、电子以及线性和非线性光学性质的影响。根据计算结果，这些碱金属氧化物吸附在(Mg_{12}O_{12})纳米笼上，因为这种吸附会减小其能隙。在碱金属氧化物存在的情况下，纳米笼的静态第一超极化率（(\beta_0)）显著增加，在超碱（即(M_3O)；(M = Li)、(Na)和(K)）存在时增加最为明显。计算得出(K_3O@Mg_{12}O_{12})的第一超极化率最高（(\beta_0\approx600,000) a.u.），这比(Mg_{12}O_{12})的第一超极化率大得多。讨论了这些无机化合物的热力学性质和相对稳定性。图形摘要：(K_3O(e@Mg_{12}O_{12}))的优化结构和态密度谱。
