Significant nonlinear optical response of alkaline earth metals doped beryllium and magnesium oxide nanocages

被引：49

作者：

Kosar, Naveen ^{[1
]}

Gul, Saman ^{[2
]}

Ayub, Khurshid ^{[1
]}

Bahader, Ali ^{[2
]}

Gilani, Mazhar Amjad ^{[3
]}

Arshad, Muhammad ^{[4
]}

Mahmood, Tariq ^{[1
]}

机构：

[1] COMSATS Univ Islamabad, Dept Chem, Abbottabad Campus, Abbottabad 22060, Pakistan

[2] Hazara Univ Mansehra, Dept Chem, Dhodial, Pakistan

[3] COMSATS Univ, Dept Chem, Lahore Campus, Lahore, Pakistan

[4] Univ Punjab, Inst Chem, Lahore 54590, Pakistan

来源：

MATERIALS CHEMISTRY AND PHYSICS | 2020年 / 242卷 / 242期

关键词：

Oxide nanocage; Density functional theory; First hyperpolarizability; Two-level model; DEEP-ULTRAVIOLET TRANSPARENCY; 1ST HYPERPOLARIZABILITIES; MG12O12; NANOCLUSTERS; INORGANIC ELECTRIDES; MOLECULAR DOCKING; DFT; ATOM; POLARIZABILITIES; SUPERALKALIS; DERIVATIVES;

D O I：

10.1016/j.matchemphys.2019.122507

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic and non-linear optical (NLO) properties of alkaline earth metals (Be, Mg, Ca) doped Be12O12 and Mg12O12 nanocages were investigated. For each nanocage, both endo-as well as exo-hedral doping of alkaline earth metals were studied. Interaction energies and geometric parameters were calculated to understand the stability and structure of Be12O12 and Mg12O12 nanocages. Exohedral doping was favored (exothermic) over the endohedral (endothermic) doping, as reflected by counterpoise corrected energy values. The HOMO-LUMO gaps were effectively lowered for all doped Be12O12 and Mg12O12 nanocages. The first hyperpolarizability was significantly enhanced (compared to pure nanocage) by alkaline earth metals doping on Be12O12 and Mg12O12 nanocages. The maximum value of hyperpolarizability (4.72 x 10(4)au) was observed for calcium encapsulated Mg12O12 (endo-Ca@Mg12O12) nanocage. Two-level model was used to rationalize the trend of first hyperpolarizability (beta(o)) values. B-vec. of all the complexes was in good agreement with the beta(o).

引用

页数：10

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