Srivastava Ambrish Kumar, Misra Neeraj
Department of Physics, University of Lucknow, Lucknow, 226007, Uttar Pradesh, India.
J Mol Model. 2015 Jun;21(6):147. doi: 10.1007/s00894-015-2693-2. Epub 2015 May 20.
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 136.28 a.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.
我们通过超碱（SA）物种（FLi2、OLi3、NLi4）与卤素（X = F、Cl）原子的相互作用，通过计算设计了一些新型团簇。确定了这些超碱 - 卤素（SA - X）团簇的基态电子结构，并分析了它们的稳定性。还讨论了SA - X团簇的电子性质。与碱金属卤化物一样，这些团簇也可被视为SA(+)X(-)物种。然而，我们注意到，与碱金属卤化物不同，这些团簇更倾向于解离成离子碎片。SA - X团簇的平均极化率比碱金属卤化物大得多，NLi4 - Cl达到136.28原子单位，在其二聚体（NLi4 - Cl）2的情况下进一步翻倍。我们认为，这些SA - X团簇可作为新型材料的构建块，类似于传统的碱金属卤化物。
