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...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 framework(CEF)providing the inter/intralayer interaction energy(Inter/Intra-IE).It is revealed that the elastic crystals 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 facilitate the development of next-generation smart crystal materials.展开更多
基金the primary financial support by the National Natural Science Foundation of China (No. 21975126)the open research fund from Anhui Province Key Laboratory of Optoelectronic Materials Science and Technology+1 种基金the Technology and Research Innovation in University of Jiangsu Province (No.KYCX21_0772)the Ministry of Education and Synergetic Innovation Center for Organic Electronics and Information Displays
文摘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 framework(CEF)providing the inter/intralayer interaction energy(Inter/Intra-IE).It is revealed that the elastic crystals 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 facilitate the development of next-generation smart crystal materials.
