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Small lithium-chloride clusters: Superalkalis, superhalogens, supersalts and nanocrystals
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2021-07-23 , DOI: 10.1002/jcc.26722 Milan Milovanović 1
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2021-07-23 , DOI: 10.1002/jcc.26722 Milan Milovanović 1
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In the present paper, the results of the theoretical investigation of the small lithium-chloride clusters are reported. The geometrical structures, electronic and thermodynamic stability of superalkalis, superhalogens, and their single and double charged ions are obtained using efficient and accurate quantum chemistry methods. Further, low-lying isomers of the LinCln (
) clusters and their stability parameters are calculated. Two ways of formation of the LinCln clusters, polymerization of LiCl fragments and combination of superalkalis and superhalogen clusters, are compared. By examination the lattice energy and the average Li-Cl bond length in rectangular LinCln (
) clusters, it was concluded that already 50 LiCl are enough to mostly resembles the structure and stability of the bulk LiCl.
中文翻译：
小型氯化锂簇：超碱、超卤素、超盐和纳米晶体
在本文中，报告了小氯化锂簇的理论研究结果。使用高效准确的量子化学方法获得了超碱、超卤素及其单电荷和双电荷离子的几何结构、电子和热力学稳定性。此外，还计算了 Li n Cl n () 簇的低位异构体及其稳定性参数。比较了形成 Li n Cl n簇的两种方式，即 LiCl 碎片的聚合以及超碱和超卤素簇的组合。通过检查矩形 Li n Cl n的晶格能和平均 Li-Cl 键长（) 簇，得出的结论是，50 个 LiCl 已经足以与大块 LiCl 的结构和稳定性基本相似。
更新日期：2021-08-15
) clusters and their stability parameters are calculated. Two ways of formation of the LinCln clusters, polymerization of LiCl fragments and combination of superalkalis and superhalogen clusters, are compared. By examination the lattice energy and the average Li-Cl bond length in rectangular LinCln () clusters, it was concluded that already 50 LiCl are enough to mostly resembles the structure and stability of the bulk LiCl.
中文翻译：
小型氯化锂簇：超碱、超卤素、超盐和纳米晶体
在本文中，报告了小氯化锂簇的理论研究结果。使用高效准确的量子化学方法获得了超碱、超卤素及其单电荷和双电荷离子的几何结构、电子和热力学稳定性。此外，还计算了 Li n Cl n (
) 簇的低位异构体及其稳定性参数。比较了形成 Li n Cl n簇的两种方式，即 LiCl 碎片的聚合以及超碱和超卤素簇的组合。通过检查矩形 Li n Cl n的晶格能和平均 Li-Cl 键长（) 簇，得出的结论是，50 个 LiCl 已经足以与大块 LiCl 的结构和稳定性基本相似。
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