Theoretical prediction of the mechanical properties of zeolitic imidazolate frameworks (ZIFs)

Zheng, Bin; Zhu, Yihan; Fu, Feng; Wang, Lianli; Wang, Jinlei; Du, Huiling

doi:10.1039/c7ra07242b

“…They found that electron withdrawing groups improve the mechanical stability of the materials (ZIF-8(H) < ZIF-8(Cl) < ZIF-8(Br)). 77 Although the absolute numbers of our DFT calculations differ up to a few GPa this trend is also reproduced by our calculations. Furthermore this trend is even reproduced in our force field calculations.…”

Section: Force Field Validation 421 Structural Propertiessupporting

confidence: 75%

Ab initio derived force fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs

Dürholt¹,

Fraux

²

,

Coudert

³

et al. 2018

Preprint

0

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<div> <div> <div> <p>In this paper we parameterized in a consistent way a new force field for a range of different zeolitic imidazolate framework systems (ZIF-8, ZIF-8(H), ZIF-8(Br) and ZIF- 8(Cl)), extending the MOF-FF parameterization methodology in two aspects. First, we implemented the possibility to use periodic reference data in order to prevent the difficulty of generating representative finite clusters. Second, a more efficient global optimizer based on the covariance matrix adaptation evolutionary strategy (CMA-ES) was employed during the parameterization process. We confirmed that CMA-ES, as a state-of-the-art black box optimizer for problems on continuous variables, is more suitable for force field optimization than the previous genetic algorithm. The obtained force field was then fully validated with respect to static and dynamic properties. Much effort was spent to ensure that the FF is able to describe the crucial linker swing effect in a large number of ZIF-8 derivatives. For this reason we compared our force field to ab initio molecular dynamic simulations and found an accuracy comparable to those obtained by different exchange–correlation functionals. </p></div></div></div><div><div><div> </div> </div> </div>

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“…Zheng et al predicted recently the elastic constants of differently functionalized ZIFs in the sod topology. They found that electron withdrawing groups improve the mechanical stability of the materials (ZIF-8(H) < ZIF-8(Cl) < ZIF-8(Br)) 77. Although the absolute numbers of our DFT calculations differ up to a few GPa this trend is also reproduced by our calculations.…”

supporting

confidence: 72%

“…The biggest difference of 0.06Å arises for ZIF-8. But it should be noted that already the DFT calculations overestimates the lattice dimension by 0.06Å compared to the experimental lattice constants at 258 K 77 15.92 11.57 6.56…”

Section: Structural Propertiesmentioning

confidence: 90%

Ab initio derived force fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs

Dürholt¹,

Fraux²,

Coudert

³

et al. 2018

Preprint

0

View full text Add to dashboard Cite

<div> <div> <div> <p>In this paper we parameterized in a consistent way a new force field for a range of different zeolitic imidazolate framework systems (ZIF-8, ZIF-8(H), ZIF-8(Br) and ZIF- 8(Cl)), extending the MOF-FF parameterization methodology in two aspects. First, we implemented the possibility to use periodic reference data in order to prevent the difficulty of generating representative finite clusters. Second, a more efficient global optimizer based on the covariance matrix adaptation evolutionary strategy (CMA-ES) was employed during the parameterization process. We confirmed that CMA-ES, as a state-of-the-art black box optimizer for problems on continuous variables, is more suitable for force field optimization than the previous genetic algorithm. The obtained force field was then fully validated with respect to static and dynamic properties. Much effort was spent to ensure that the FF is able to describe the crucial linker swing effect in a large number of ZIF-8 derivatives. For this reason we compared our force field to ab initio molecular dynamic simulations and found an accuracy comparable to those obtained by different exchange–correlation functionals. </p></div></div></div><div><div><div> </div> </div> </div>

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“…The Young’s modulus and k -value data measured on MOF-CVD ZIF-8 and ZIF-67 films (this work) are marked with stars. The theoretical and experimental values for the Young’s modulus and k -value in the graph are taken from 31,56,63,72,74,86–100 …”

Section: Resultsmentioning

confidence: 99%

Vapor-deposited zeolitic imidazolate frameworks as gap-filling ultra-low-k dielectrics

Krishtab

¹

,

Stassen

²

,

Stassin

³

et al. 2019

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The performance of modern chips is strongly related to the multi-layer interconnect structure that interfaces the semiconductor layer with the outside world. The resulting demand to continuously reduce the k-value of the dielectric in these interconnects creates multiple integration challenges and encourages the search for novel materials. Here we report a strategy for the integration of metal-organic frameworks (MOFs) as gap-filling low-k dielectrics in advanced on-chip interconnects. The method relies on the selective conversion of purpose-grown or native metal-oxide films on the metal interconnect lines into MOFs by exposure to organic linker vapor. The proposed strategy is validated for thin films of the zeolitic imidazolate frameworks ZIF-8 and ZIF-67, formed in 2-methylimidazole vapor from ALD ZnO and native CoO x , respectively. Both materials show a Young’s modulus and dielectric constant comparable to state-of-the-art porous organosilica dielectrics. Moreover, the fast nucleation and volume expansion accompanying the oxide-to-MOF conversion enable uniform growth and gap-filling of narrow trenches, as demonstrated for 45 nm half-pitch fork-fork capacitors.

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Theoretical prediction of the mechanical properties of zeolitic imidazolate frameworks (ZIFs)

Cited by 22 publications

References 39 publications

Ab initio derived force fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs

Ab initio derived force fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs

Ab initio derived force fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs

Vapor-deposited zeolitic imidazolate frameworks as gap-filling ultra-low-k dielectrics

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