Competition between alkalide characteristics and nonlinear optical properties in OLi3MLi3O (M = Li,Na, and K) complexes |
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| Authors: | Ambrish Kumar Srivastava Neeraj Misra |
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| Affiliation: | Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh, India |
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| Abstract: | 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 OLi3? M? Li3O (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. |
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| Keywords: | ab initio calculations alkalides nonlinear optical property structures superalkali |
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