Computational discovery of weak-intermolecular-interaction-tuning ferroelectricity/ferroelasticity of pure organic rotator-stator-type assemblies designed through a symmetry/structure-limited structure search

doi:10.1039/c9me00124g

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017年

	Computational discovery of weak-intermolecular-interaction-tuning ferroelectricity/ferroelasticity of pure organic rotator-stator-type assemblies designed through a symmetry/structure-limited structure search
	Yang, DB ; Jian, ZB ; Gao, Y ; Chen, S
刊名	MOLECULAR SYSTEMS DESIGN & ENGINEERING
	2019
卷号	4 期号:6 页码:1136-1144
关键词	FERROELASTIC PHASE-TRANSITION TOTAL-ENERGY CALCULATIONS CRYSTALS
ISSN号	2058-9689
DOI	10.1039/c9me00124g
文献子类	期刊论文
英文摘要	A novel series of pure organic ferroelectrics R-1-DABOO-R-2 (substituted 3,5-diazabicyclo[2.2.2]octane-2,6-diones) were newly designed by us, serving as analogues and exhibiting the amelioration of experimentally well investigated organometallic ferroelectrics/ferroelastics, R-DABCO-[M(H2O)Cl-3] (substituted 1,4-diazabicyclo[2.2.2]octonium trichloroaquo-metal(ii)). Combining our first-principles calculations with previous experimental observations, the R-DABCO-[M(H2O)Cl-3] model systems were well investigated to demonstrate the structure-property relationship for realizing their ferroelectricity/ferroelasticity. We found that tuning the ferroelectricity/ferroelasticity of the model systems significantly depended on subtle weak intermolecular interactions changing with the substituent R groups within each crystal. Thus, the design principle that the rotator-stator-type assemblies should hold rotational dynamics and characteristic space groups to easily switch ferroelectricity/ferroelasticity and get rid of weak metal coordinate bonds to increase their thermostability was proposed to conduct an effective symmetry/structure-limited structure search from the existing crystallographic structure database. The ferroelectric/ferroelastic R-1-DABOO-R-2 series were located, and the further delicate chemical modification of their substituent R-1 and R-2 groups was performed to reserve specific weak intermolecular interactions in these molecular crystals to finally realize their ferroelectricity. Three new ferroelectrics, namely, 1-benzyl-4-phenyl-3,5-diazabicyclo[2.2.2]octane-2,6-dione, 1-pyrrol-1-yl-methyl-4-(4-bromophenyl)-3,5-diaza-bicyclo[2.2.2]octane-2,6-dione, and 1-piperazin-1-yl-methyl-4-(4-oxo-4H-pyridin-1-yl)-3,5-diaza-bicyclo[2.2.2]octane-2,6-dione with their spontaneous polarizations of about 1 mu C cm(-2) were designed, and we are waiting for their future experimental confirmation. Our developed novel design methodology of organic ferroelectrics/ferroelastics from the model system study (building the structure-property relationship) and structure search (following symmetrical and structural principles) to delicate chemical modification (tuning weak intermolecular interactions) would surely inspire the experimental and theoretical exploration of new ferroelectrics/ferroelastics with specific molecular dynamics to switch the phase transitions.
语种	英语
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/32005]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
作者单位	1.Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China; 2.Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China 3.Nanjing Univ, Sch Chem & Chem Engn, Nanjing 210023, Jiangsu, Peoples R China; 4.Nanjing Univ, Inst Brain Sci, Nanjing 210023, Jiangsu, Peoples R China; 5.Nanjing Univ, Kuang Yaming Honors Sch, Nanjing 210023, Jiangsu, Peoples R China;
推荐引用方式 GB/T 7714	Yang, DB,Jian, ZB,Gao, Y,et al. Computational discovery of weak-intermolecular-interaction-tuning ferroelectricity/ferroelasticity of pure organic rotator-stator-type assemblies designed through a symmetry/structure-limited structure search[J]. MOLECULAR SYSTEMS DESIGN & ENGINEERING,2019,4(6):1136-1144.
APA	Yang, DB,Jian, ZB,Gao, Y,&Chen, S.(2019).Computational discovery of weak-intermolecular-interaction-tuning ferroelectricity/ferroelasticity of pure organic rotator-stator-type assemblies designed through a symmetry/structure-limited structure search.MOLECULAR SYSTEMS DESIGN & ENGINEERING,4(6),1136-1144.
MLA	Yang, DB,et al."Computational discovery of weak-intermolecular-interaction-tuning ferroelectricity/ferroelasticity of pure organic rotator-stator-type assemblies designed through a symmetry/structure-limited structure search".MOLECULAR SYSTEMS DESIGN & ENGINEERING 4.6(2019):1136-1144.