Competition between alkalide characteristics and nonlinear optical properties in OLi₃MLi₃O (M = Li, Na, and K) complexes

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• 作者：Ambrish Kumar Srivastava and Neeraj Misra
• 刊名：International Journal of Quantum Chemistry
• 出版年：2017
• 出版时间：February 5, 2017
• 年：2017
• 卷：117
• 期：3
• 页码：208-212
• 全文大小：570K
• ISSN：1097-461X

文摘

Alkalides possess enhanced nonlinear optical (NLO) responses due to localization of excess electrons on alkali metals. Employing MP2/6-311 + G(d) level, we design novel alkalides by placing alkali atoms (M) between two Li₃O superalkalis. We notice a competition between alkalide characteristics and NLO properties in OLi₃MLi₃O (M = Li, Na, and K) isomers. For instance, the atomic charge on M (q_M) in D_2h structure is −0.58e for M = Li and its first static mean hyperpolarizablity (β_o) is 1 a.u., but in C_2v structure, q_M = −0.12e and β_o= 3.4 × 10³ a.u. More interestingly, the β_o value for M = K (C_2v) increases to 1.9 × 10⁴ a.u. in which q_M = 0.24e. These findings may provide new insights into the design of alkalides, an unusual class of salts and consequently, lead to further researches in this direction.