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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Investigation on the interlayer coupling and bonding in layered nitride-halides ThNF and ThNCl
Xiao Liu1,2, Da-Yong Liu1, Ting-Ting Li1,2
1Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Science Hefei 230031 China zou@theory.issp.ac.cn dyliu@theory.issp.ac.cn.
Abstract:
Motivated by recent experimental observation [N. Z. Wang, et al., Inorg. Chem., 2019, 58, 9897], we investigated the electronic properties and chemical bonding in layered nitride-halide compounds ThNF and ThNCl using first-principles calculations to illustrate the interlayer interaction. The energy gaps and chemical valences of both compounds are in agreement with experimental data. The crystal orbital Hamiltonian population (COHP) and charge density differential analysis show that interlayer chemical bonding plays a more important role than that van der Waals interactions in ThNF and ThNCl, in contrast to isostructural ZrNCl and HfNCl. These results explain why it is difficult to intercalate ThNF and ThNCl with charged particles, as observed in experiments.
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