Nanoporous materials with predicted zeolite topologies

Блатов, В. А.; Blatova, Olga A.; Daeyaert, Frits; Deem, Michael W.

doi:10.1039/d0ra01888k

Cited by 21 publications

(16 citation statements)

References 29 publications

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“…All these allotropes are now included in SACADA as well as in our online service TopCryst 13 , which enables one to check if a given allotrope topology is novel or it has been already found in real or hypothetical structures. Note that 66 generated allotropes have topologies of silicon frameworks in hypothetical zeolites (Supplementary Table 5); these topologies were recently deposited into TopCryst with the suffix "-HZ" 14 .…”

Section: Generating Proceduresmentioning

confidence: 99%

High-throughput systematic topological generation of low-energy carbon allotropes

et al. 2021

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The search for new materials requires effective methods for scanning the space of atomic configurations, in which the number is infinite. Here we present an extensive application of a topological network model of solid-state transformations, which enables one to reduce this infinite number to a countable number of the regions corresponding to topologically different crystalline phases. We have used this model to successfully generate carbon allotropes starting from a very restricted set of initial structures; the generation procedure has required only three steps to scan the configuration space around the parents. As a result, we have obtained all known carbon structures within the specified set of restrictions and discovered 224 allotropes with lattice energy ranging in 0.16–1.76 eV atom−1 above diamond including a phase, which is denser and probably harder than diamond. We have shown that this phase has a quite different topological structure compared to the hard allotropes from the diamond polytypic series. We have applied the tiling approach to explore the topology of the generated phases in more detail and found that many phases possessing high hardness are built from the tiles confined by six-membered rings. We have computed the mechanical properties for the generated allotropes and found simple dependences between their density, bulk, and shear moduli.

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Section: Generating Proceduresmentioning

confidence: 99%

High-throughput systematic topological generation of low-energy carbon allotropes

et al. 2021

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“…These structures are less stable than diamond at 100 GPa, and MIN99 100GPa was found to become more stable than diamond only at a pressure of 2.4 TPa or higher at the present computational level. Interestingly, both of the new structures MIN99 100GPa and MIN227 100GPa have known topologies, 4,4,4T4715-HZ and 4,4,4,4,4T248559-HZ, respectively, for hypothetical zeolites …”

Section: Resultsmentioning

confidence: 99%

“…Interestingly, both of the new structures MIN99 100GPa and MIN227 100GPa have known topologies, 4,4,4T4715-HZ and 4,4,4,4,4T248559-HZ, respectively, for hypothetical zeolites. 46 …”

Section: Resultsmentioning

confidence: 99%

Global Search for Crystal Structures of Carbon under High Pressure

Takagi

Maeda

2020

ACS Omega

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In this study, a systematic search for structures of carbon crystals under high pressure was performed by using the artificial force induced reaction method including periodic boundary conditions. To perform a search under an arbitrary pressure, an algorithm to take account of the pressure was implemented in the GRRM program. At 100 GPa, the search generated 710 unique structures automatically. These structures were compared with 982 structures obtained by the search under zero pressure. The structures at 100 GPa were much denser than those under zero pressure. Besides, new structures that were denser than diamond were obtained at 100 GPa.

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“…16–18 The development of these materials in the future depends on the manufacture of engineered and controlled porous materials for the intended applications. Zeolites, 19 MOF, 20 microspheres, 21 nanoporous carbon, 14 and silica 22 are the most important nanoporous structures.…”

Section: Introductionmentioning

confidence: 99%

Green preparation and characterization of AGC-ZM-2022 as a novel mesoporous silica material using palmitic acid as a natural template

Moradi

Ghorbani‐Choghamarani

2023

RSC Adv.

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Nanoporous materials with predicted zeolite topologies

Abstract: Topological exploration of crystal structures demonstrates the presence of known zeolites, inorganics, and MOFs in a database of predicted materials.

Cited by 21 publications

References 29 publications

High-throughput systematic topological generation of low-energy carbon allotropes

High-throughput systematic topological generation of low-energy carbon allotropes

Global Search for Crystal Structures of Carbon under High Pressure

Green preparation and characterization of AGC-ZM-2022 as a novel mesoporous silica material using palmitic acid as a natural template

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