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Metal–organic frameworks with wine-rack motif: What determines their flexibility and elastic properties?
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10.1063/1.4802770
/content/aip/journal/jcp/138/17/10.1063/1.4802770
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4802770

Figures

Image of FIG. 1.
FIG. 1.

Structures of MIL-53(Al)-lp, MIL-47, MIL-122(In), and MIL-140A. Metallic centers are represented as tetrahedra. Color code: C – black, O – red, H – white, Al – cyan, V – brown, In – blue, Zr – green.

Image of FIG. 2.
FIG. 2.

Scheme of the directional elastic properties calculated in this work. For each, large red arrows represent the direction of applied stress and smaller green arrows the direction along which the resulting strain is calculated.

Image of FIG. 3.
FIG. 3.

(Top) directional Young's modulus for MIL-53(Al)-lp (left) and MIL-47 (right) represented as 3D surfaces, with axes tick labels in GPa. (Bottom) scheme of the Young modulus values for stiffest and softest directions, with Young's modulus values indicated.

Image of FIG. 4.
FIG. 4.

Sketch of the three families of metal–organic frameworks exhibiting the wine-rack motif studied in this article.

Image of FIG. 5.
FIG. 5.

Directional Young's modulus for MIL-122(In) represented as 3D surfaces, with axes tick labels in GPa.

Image of FIG. 6.
FIG. 6.

Directional Young's modulus for MIL-140A represented as 3D surfaces (top), in the Cartesian , and planes (bottom; tick marks correspond to 10 GPa).

Image of FIG. 7.
FIG. 7.

Representation of uniaxial strain along the lattice vector [0.05, −0.56, 0.83] on the MIL-140A structure: the relaxed structure is on the left, a strain of +15% is depicted on the right. (Top) viewed along the axis ( is horizontal, is vertical); (bottom) viewed along the axis ( is horizontal, is vertical). This deformation is included in movie form in the supplementary material.

Image of FIG. 8.
FIG. 8.

Representation of the inorganic chains of MIL-53(Al)-lp (top; the chain is along the axis) and MIL-140A (bottom; the chain is along the axis). Zr: green; Al: purple; O: red; H: white; oxygen atoms of the linkers coordinating the metals are colored orange.

Tables

Generic image for table
Table I.

Space group (S.G.), unit cell parameters (, , , and β) and volume () of the energy-minimized structures of the MOFs studied in this work.

Generic image for table
Table II.

Minimal and maximal values as well as anisotropy of Young's modulus, shear modulus, linear compressibility, and Poisson's ratio for the MOFs studied, obtained by quantum chemistry calculations. Anisotropy of is denoted by = / .

Generic image for table
Table III.

Eigenvalues λ (in GPa) of the stiffness matrix of the MOFs studied in this work.

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/content/aip/journal/jcp/138/17/10.1063/1.4802770
2013-05-01
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Metal–organic frameworks with wine-rack motif: What determines their flexibility and elastic properties?
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4802770
10.1063/1.4802770
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