Hierarchical structures, surface morphology and mechanical elasticity of lamellar crystals dominated by halogen effects
Hierarchical structures, surface morphology and mechanical elasticity of lamellar crystals dominated by halogen effects
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卤素效应主导的层状晶体的分级结构、表面形貌和机械弹性
DOI：
10.1016/j.cclet.2022.107896
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发表时间：
2022-10
影响因子：
9.1
通讯作者：
Wei Huang
中科院分区：
文献类型：
--
作者：
Chuanxin Wei;Jianpu Wang;Yujian Zhang;Xuehua Ding;Yanze Jiang;Qiang Zhao;Jinyi Lin;Jianfeng Zhao;Linghai Xie;Wei Huang
了解分子晶体在机械力作用下的变形机理，将有助于分子晶体的设计和制备。在这里，结构卤化和分子水平的堆叠，微/纳米表面形态，宏观力学性能之间的关系进行了研究。利用晶体能量框架（CEF）提供层间/层内相互作用能（Inter/Intra-IE），对具有层状结构的卤代嘧啶咔唑类化合物（CzM-Cl，CzM-Br和CzM-I）的弹性晶体和脆性晶体（CzM-F）进行了定量分析.结果表明，由于较强的内弹性能阻止解理，较弱的内弹性能使分子在滑移面上作短程运动，从而使晶体在外力作用下发生弹性弯曲。该研究将为柔性晶体的分子设计提供一种新的思路，并有助于下一代智能晶体材料的开发。从晶体能量框架（CEF）出发，得到了层状弹性晶体的层间/层内相互作用能（Inter/Intra-IE）。结合晶体结构和表面形貌发现，卤代嘧啶咔唑类层状弹性晶体在外力作用下发生弯曲的原因分别是较强的Intra-IE阻止了晶体的解理，较弱的Inter-IE实现了分子的短程运动.
To understand the deformation mechanism of molecular crystals under mechanical forces will accelerate the molecular design and preparation of deformable crystals. Herein, the relationship between structural halogenation and molecular-level stacking, micro/nanoscale surface morphology, and macroscopic mechanical properties are investigated. Elastic crystals of halo-pyrimidinyl carbazoles (CzM-Cl, CzM-Br and CzM-I) with lamellar structure and brittle crystal (CzM-F) were quantitatively analyzed by crystal energy frameworks (CEF) providing the inter/intralayer interaction energy (Inter/Intra-IE). It is revealed that the crystal is allowed to elastically bend under external force as a result from stronger Intra-IE to prevent cleavage and weaker Inter-IE for the short-range movement of molecules on the slip plane. This research will provide an insight for the molecular design of flexible crystals and facilitates the development of next generation smart crystal materials. The inter/intralayer interaction energy (Inter/Intra-IE) of lamellar elastic crystals draw from crystal energy framework (CEF) were obtained. Combined with crystal structure and surface morphology, it is found that the lamellar elastic crystals of halo-pyrimidinyl carbazoles could bend under external force attributed to the stronger Intra-IE for the prevention of crystal cleavage and the weaker Inter-IE for implementation of short-range molecule movement, respectively.
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