A quantum chemical study on the remarkable nonlinear optical and electronic characteristics of boron nitride nanoclusters by complexation via lithium atom

作者：Shakerzadeh Ehsan; Tahmasebi Elham; Biglari Zeinab

来源：Journal of Molecular Liquids, 2016, 221: 443-451.

DOI：10.1016/j.molliq.2016.05.090

• B12N12
• B16N16
• Li complexation
• DFT calculation
• TD-DFT
• Hyperpolarizability

Density functional theory (DFT) calculations have been carried out to study the electro-optical features of B12N12 and B16N16 nanoclusters by complexation via Li atom. The results reveal that the complexation process is energetically favorable. The electronic properties of these clusters are strongly sensitive to interaction with the Li atom. The HOMO-LUMO gaps of these nanoclusters are significantly narrowed due to the complexation via Li atom. Moreover it is observed that Li complexation enhances the first hyperpolarizabilities of B12N12 and B16N16 nanoclusters. The first hyperpolarizabilities remarkably increase in the range of 2975 to 130,837 a.u. Also the TD-DFT calculations are also performed to investigate the origin of first hyperpolarizabilities. To sum up, it is found that the Li atom complexation with these BN-clusters acts a key role in tuning their electronic and nonlinear optical properties. It seems that these systems could be introduced as promising innovative electro-optical BN-based materials.

• 出版日期2016-9