caa a22 4500 605511063 CHVBK 20210128100649.0 cr unu---uuuuu 210128e20150601xx s 000 0 eng 10.1007/s00894-015-2693-2 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2693-2 Structures, stability, and electronic properties of novel superalkali-halogen clusters [Elektronische Daten] [Ambrish Srivastava, Neeraj Misra] We have computationally designed some novel clusters by interaction of superalkali (SA) species (FLi2, OLi3, NLi4) with halogen (X = F, Cl) atoms. The ground state electronic structures of these superalkali-halogen (SA−X) clusters are identified and their stabilities are analyzed. The electronic properties of SA−X clusters are also discussed. Like alkali halides, these clusters can also be regarded as SA+X− species. We have noticed, however, that these clusters prefer to dissociate into ionic fragments, in contrast to alkali halides. The mean polarizabilities of SA−X clusters are much larger than alkali halides, reaching to 136.28a.u. for NLi4−Cl, which further doubles in the case of its dimer, i.e., (NLi4−Cl)2. We believe that these SA−X clusters can be used as building blocks of novel materials, analogous to traditional alkali halides. Springer-Verlag Berlin Heidelberg, 2015 Electronic property nationallicence Polarizability nationallicence Stability nationallicence Structures nationallicence Superalkali-halogen clusters 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 21/6(2015-06-01), 1-7 1610-2940 21:6<1 2015 21 894 https://doi.org/10.1007/s00894-015-2693-2 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/s00894-015-2693-2 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 21/6(2015-06-01), 1-7 1610-2940 21:6<1 2015 21 894