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dc.contributor.authorErkartal, Mustafa
dc.contributor.authorDurandurdu, Murat
dc.date.accessioned2021-04-28T09:01:34Z
dc.date.available2021-04-28T09:01:34Z
dc.date.issued2018en_US
dc.identifier.issn2365-6549
dc.identifier.urihttp //doi. org/ 10.1002/slct.201801381
dc.identifier.urihttps://hdl.handle.net/20.500.12573/697
dc.descriptionThis work was supported by Abdullah Gul University Scientific Research Projects (BAP) under contract number FBA-2017-86. The calculation were partially run on TUBITAK ULAKBILIM, High Performance and Grid Computing Center (TRUBA resources)en_US
dc.description.abstractAmorphous metal-organic frameworks (MOFs) and the amorphization of crystalline MOFs under mechanical stimuli are attracting considerable interest in last few years. However, we still have limited knowledge on their atomic arrangement and the physical origin of crystalline-to-amorphous phase transitions under mechanical stimuli. In this study, ab initio simulations within a generalized gradient approximation are carried out to investigate the high-pressure behavior of MOF-5. Similar to the previous experimental findings, a pressure-induced amorphization is observed at 2 GPa through the simulations. The phase transformation is an irreversible first order transition and accompanied by around 68% volume collapse. Remarkably, the transition arises from local distortions and, contrary to previous suggestions, does not involve any bond breaking and formation. Additionally, a drastic band gap closure is perceived for the amorphous state. This study has gone some way towards enhancing our understanding of pressure-induced amorphization in MOFs.en_US
dc.description.sponsorshipAbdullah Gul University Scientific Research Projects (BAP) FBA-2017-86en_US
dc.language.isoengen_US
dc.publisherWILEY-V C H VERLAG GMBH, POSTFACH 101161, 69451 WEINHEIM, GERMANYen_US
dc.relation.isversionof10.1002/slct.201801381en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectpressure-induced amorphization (PIA)en_US
dc.subjectmetal-organic frameworks (MOF)en_US
dc.subjectmetal-organic frameworks (MOF)en_US
dc.subjectamorphous-MOFen_US
dc.subjectab-initioen_US
dc.titlePressure-Induced Amorphization of MOF-5: A First Principles Studyen_US
dc.typearticleen_US
dc.contributor.departmentAGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümüen_US
dc.identifier.volumeVolume: 3en_US
dc.identifier.issue28en_US
dc.identifier.startpage8056en_US
dc.identifier.endpage8063en_US
dc.relation.journalCHEMISTRYSELECTen_US
dc.relation.publicationcategoryMakale - Uluslararası - Editör Denetimli Dergien_US


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