Anisotropic Elastic Properties of Flexible Metal-Organic Frameworks: How Soft are Soft Porous Crystals?

被引：272

作者：

Ortiz, Aurelie U. ^{[1
,2
]}

Boutin, Anne ^{[3
]}

Fuchs, Alain H. ^{[1
,2
]}

Coudert, Francois-Xavier ^{[1
,2
]}

机构：

[1] CNRS, F-75005 Paris, France

[2] Chim ParisTech, F-75005 Paris, France

[3] CNRS ENS UPMC, Dept Chim, Ecole Normale Super, F-75005 Paris, France

来源：

PHYSICAL REVIEW LETTERS | 2012年 / 109卷 / 19期

关键词：

STRUCTURAL TRANSITIONS; PRESSURE; EXPLORATION; MIL-53(AL);

D O I：

10.1103/PhysRevLett.109.195502

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We performed ab initio calculations of the elastic constants of five flexible metal-organic frameworks (MOFs): MIL-53(Al), MIL-53(Ga), MIL-47, and the square and lozenge structures of DMOF-1. Tensorial analysis of the elastic constants reveals a highly anisotropic elastic behavior, some deformation directions exhibiting very low Young's modulus and shear modulus. This anisotropy can reach a 400: 1 ratio between the most rigid and weakest directions, in stark contrast to the case of nonflexible MOFs such as MOF-5 and ZIF-8. In addition, we show that flexible MOFs can display extremely large negative linear compressibility. These results uncover the microscopic roots of stimuli-induced structural transitions in flexible MOFs, by linking the local elastic behavior of the material and its multistability.

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页数：5

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