caa a22 4500 605511675 CHVBK 20210128100652.0 cr unu---uuuuu 210128e20151201xx s 000 0 eng 10.1007/s00894-015-2849-0 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2849-0 Nonlinear optical behavior of Li n F ( n  = 2-5) superalkali clusters [Elektronische Daten] [Ambrish Srivastava, Neeraj Misra] 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. Springer-Verlag Berlin Heidelberg, 2015 Ab initio calculations nationallicence Alkalide-electride nationallicence Hypervalent Lithium clusters nationallicence NLO properties nationallicence Superalkali nationallicence Srivastava Ambrish Department of Physics, University of Lucknow, 226007, Lucknow, Uttar Pradesh, India aut Misra Neeraj Department of Physics, University of Lucknow, 226007, Lucknow, Uttar Pradesh, India aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/12(2015-12-01), 1-5 1610-2940 21:12<1 2015 21 894 https://doi.org/10.1007/s00894-015-2849-0 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2849-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Srivastava Ambrish Department of Physics, University of Lucknow, 226007, Lucknow, Uttar Pradesh, India aut NATIONALLICENCE 700 1- Misra Neeraj Department of Physics, University of Lucknow, 226007, Lucknow, Uttar Pradesh, India aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/12(2015-12-01), 1-5 1610-2940 21:12<1 2015 21 894