Nonlinear optical behavior of Li n F ( n = 2-5) superalkali clusters
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2849-0 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2849-0 | ||
| 245 | 0 | 0 | |a Nonlinear optical behavior of Li n F ( n = 2-5) superalkali clusters |h [Elektronische Daten] |c [Ambrish Srivastava, Neeraj Misra] |
| 520 | 3 | |a Hyperlithiated clusters are known for their unusual bonding characteristics and lower ionization potentials. This study reports nonlinear optical (NLO) properties of a series of hyperlithiated clusters, Li n F (n = 2-5) for the first time. The structures of small Li n F (n = 2-5) clusters, obtained using second order Møller-Plesset perturbative method, are found to be stable against eliminations of F, F‾, and LiF. These Li n F species are stabilized by both ionic as well as covalent interactions. Our study shows that Li n F species can be thought of as superalkali-halogen (Li n − F) clusters but belong to the class of superalkalies themselves. These clusters may also possess alkalide and/or electride characteristics due to excess electrons. The dipole moment, mean polarizability, and hyperpolarizability suggest their significant NLO responses which are explained using the highest occupied molecular orbital surfaces and TD-DFT analysis. The exceptionally large hyperpolarizability of Li2F (~105a.u.) and its electride characteristics are particularly highlighted. This study may guide the researchers in the design of novel materials with significant NLO responses useful for electro-optical applications. Graphical Abstract Li2F superalkali resemble an electride in which the excess electron is pushed out by Li2 + moiety, leading to its high hyperpolarizability of order of 105 a.u. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Ab initio calculations |2 nationallicence | |
| 690 | 7 | |a Alkalide-electride |2 nationallicence | |
| 690 | 7 | |a Hypervalent Lithium clusters |2 nationallicence | |
| 690 | 7 | |a NLO properties |2 nationallicence | |
| 690 | 7 | |a Superalkali |2 nationallicence | |
| 700 | 1 | |a Srivastava |D Ambrish |u Department of Physics, University of Lucknow, 226007, Lucknow, Uttar Pradesh, India |4 aut | |
| 700 | 1 | |a Misra |D Neeraj |u Department of Physics, University of Lucknow, 226007, Lucknow, Uttar Pradesh, India |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/12(2015-12-01), 1-5 |x 1610-2940 |q 21:12<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2849-0 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2849-0 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Srivastava |D Ambrish |u Department of Physics, University of Lucknow, 226007, Lucknow, Uttar Pradesh, India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Misra |D Neeraj |u Department of Physics, University of Lucknow, 226007, Lucknow, Uttar Pradesh, India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/12(2015-12-01), 1-5 |x 1610-2940 |q 21:12<1 |1 2015 |2 21 |o 894 | ||