IHEP OpenIR
High pressure behaviour and elastic properties of a dense inorganic-organic framework
Feng, GQ; Jiang, XX; Wei, WJ; Gong, PF; Kang, L; Li, ZH; Li, YC; Li, XD; Wu, X; Lin, ZS; Li, W; Lu, PX; Li YC(李延春); Li XD(李晓东)
2016
Source PublicationDALTON TRANSACTIONS
ISSN1477-9226
EISSN1477-9234
Volume45Issue:10Pages:4303-4308
SubtypeArticle
AbstractThe high pressure behaviour of a cubic dense inorganic-organic framework [DABCOH(2)(2+)][K(ClO4)(3)] (DABCOH(2)(2+) = diazabicyclo[2.2.2]octane-1,4-diium) has been systematically studied via synchrotron X-ray powder diffraction, over the range of 0-3.12 GPa. The framework [DABCOH(2)(2+)][K(ClO4)(3)] shows a more rigid response, with a bulk modulus of 30(1) GPa and an axial compressibility of 7.6(4) x 10(-3) GPa(-1), compared with ZIF-8 and the dense hybrid solar cell perovskite CH3NH3PbI3. Density functional theory calculations reveal that the structural change in [DABCOH(2)(2+)][K(ClO4)(3)] is attributed to the contraction of the KO12 polyhedra, which consequently results in the rotation of the perchlorate linkers and synergistic movement of the DABCOH(2)(2+) guest. Further extensive theoretical calculations of full elastic tensors give full mapping of the Young's moduli, shear moduli and Poisson's ratios of [DABCOH(2)(2+)][K(ClO4)(3)], which are in the range of 31.6-36.6, 12.3-14.6 GPa and 0.2-0.32, respectively. The Young's and shear moduli of [DABCOH(2)(2+)][K(ClO4)(3)] are larger than those of cubic MOF-5, ZIF-8 and CH3NH3PbI3. In addition, the narrow range of Poisson's ratios in [DABCOH(2)(2+)][K(ClO4)(3)] indicates its very isotropic nature in response to biaxial stress.
DOI10.1039/c5dt03505h
Indexed BySCI
Language英语
WOS IDWOS:000371710500029
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/247937
Collection中国科学院高能物理研究所
Recommended Citation
GB/T 7714
Feng, GQ,Jiang, XX,Wei, WJ,et al. High pressure behaviour and elastic properties of a dense inorganic-organic framework[J]. DALTON TRANSACTIONS,2016,45(10):4303-4308.
APA Feng, GQ.,Jiang, XX.,Wei, WJ.,Gong, PF.,Kang, L.,...&李晓东.(2016).High pressure behaviour and elastic properties of a dense inorganic-organic framework.DALTON TRANSACTIONS,45(10),4303-4308.
MLA Feng, GQ,et al."High pressure behaviour and elastic properties of a dense inorganic-organic framework".DALTON TRANSACTIONS 45.10(2016):4303-4308.
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