Structures, stability, and electronic properties of novel superalkali-halogen clusters
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2693-2 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2693-2 | ||
| 245 | 0 | 0 | |a Structures, stability, and electronic properties of novel superalkali-halogen clusters |h [Elektronische Daten] |c [Ambrish Srivastava, Neeraj Misra] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Electronic property |2 nationallicence | |
| 690 | 7 | |a Polarizability |2 nationallicence | |
| 690 | 7 | |a Stability |2 nationallicence | |
| 690 | 7 | |a Structures |2 nationallicence | |
| 690 | 7 | |a Superalkali-halogen clusters |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 21/6(2015-06-01), 1-7 |x 1610-2940 |q 21:6<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2693-2 |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/s00894-015-2693-2 |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 21/6(2015-06-01), 1-7 |x 1610-2940 |q 21:6<1 |1 2015 |2 21 |o 894 | ||