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dc.contributor.authorSchell, Juliana
dc.contributor.authorZyabkin, Dmitry
dc.contributor.authorBharuth-Ram, Krish
dc.contributor.authorGonçalves, João N.
dc.contributor.authorDíaz-Guerra, Carlos
dc.contributor.authorGunnlaugsson, Haraldur Páll
dc.contributor.authorTarazaga Martín-Luengo, Aitana
dc.contributor.authorSchaaf, Peter
dc.contributor.authorBonanni, Alberta
dc.contributor.authorMasenda, Hilary
dc.contributor.authorDang, Thien Thanh
dc.contributor.authorMølholt, Torben E.
dc.contributor.authorÓlafsson, Sveinn
dc.contributor.authorUnzueta Solozabal, Iraultza ORCID
dc.contributor.authorMantovan, Roberto
dc.contributor.authorJohnston, Karl
dc.contributor.authorGíslason, Hafliði Pétur
dc.contributor.authorKrastev, Petko B.
dc.contributor.authorNaidoo, Deena
dc.contributor.authorQi, Bingcui
dc.date.accessioned2022-08-09T08:15:27Z
dc.date.available2022-08-09T08:15:27Z
dc.date.issued2022-07-04
dc.identifierdoi: 10.3390/cryst12070942
dc.identifier.citationCrystals 12(7) : (2022) // Article ID 942es_ES
dc.identifier.issn2073-4352
dc.identifier.urihttp://hdl.handle.net/10810/57258
dc.description.abstractVan der Waals α-MoO3 samples offer a wide range of attractive catalytic, electronic, and optical properties. We present herein an emission Mössbauer spectroscopy (eMS) study of the electric-field gradient (EFG) anisotropy in crystalline free-standing α-MoO3 samples. Although α-MoO3 is a two-dimensional (2D) material, scanning electron microscopy shows that the crystals are 0.5–5-µm thick. The combination of X-ray diffraction and micro-Raman spectroscopy, performed after sample preparation, provided evidence of the phase purity and crystal quality of the samples. The eMS measurements were conducted following the implantation of 57Mn (t1/2 = 1.5 min), which decays to the 57Fe, 14.4 keV Mössbauer state. The eMS spectra of the samples are dominated by a paramagnetic doublet (D1) with an angular dependence, pointing to the Fe2+ probe ions being in a crystalline environment. It is attributed to an asymmetric EFG at the eMS probe site originating from strong in-plane covalent bonds and weak out-of-plane van der Waals interactions in the 2D material. Moreover, a second broad component, D2, can be assigned to Fe3+ defects that are dynamically generated during the online measurements. The results are compared to ab initio simulations and are discussed in terms of the in-plane and out-of-plane interactions in the system.es_ES
dc.description.sponsorshipWe acknowledge the financial support received from the Federal Ministry of Education and Research (BMBF) through grants 05K16PGA, 05K16SI1, and 05K19SI1 ‘eMIL’ and ‘eMMA’. We acknowledge the support of the European Union’s Horizon 2020 Framework research and innovation program under grant agreement no. 654002 (ENSAR2) given to the ISOLDE experiment IS611 ‘Study of molybdenum oxide by means of Perturbed Angular Correlations and Mössbauer spectroscopy’. We further acknowledge Koichi Momma and Fujio Izumi, the creators of VESTA Version 3, for providing the license under Copyright (C) 2006–2021, Koichi Momma, and Fujio Izumi. We thank the Ministry of Economy and Competitiveness Consolider—Ingenio Project CSD2009 0013 ‘IMAGINE’ Spain, and Banco Santander-UCM, project PR87/19-22613. We also acknowledge Österreichische Forschungsförderungsgesellschaft funded projects Competence Headquarters Program E2-Spattertech, Austria, Project: FFGP13222004 and the Austrian Science Fund (FWF), Project: P31423. We are grateful for the support from the Icelandic University Research Fund. K. Bharuth-Ram, H. Masenda, and D. Naidoo acknowledge support from the South African National Research Foundation and the Department of Science and Innovation within the SA-CERN programme. H. Masenda also acknowledges support from the Alexander von Humboldt (AvH) Foundation. I. Unzueta acknowledges the support of Ministry of Economy and Competitiveness (MINECO/FEDER) for grant Nº RTI2018-094683-B-C55. J. N. Gonçalves acknowledges support from by CICECO-Aveiro Institute of Materials (POCI-01-0145-FEDER-007679)—FCT reference (UID/CTM/50011/2013).es_ES
dc.language.isoenges_ES
dc.publisherMDPIes_ES
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/654002es_ES
dc.relationinfo:eu-repo/grantAgreement/MINECO/RTI2018-094683-B-C55es_ES
dc.rightsinfo:eu-repo/semantics/openAccesses_ES
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/es/
dc.subjectα-MoO3es_ES
dc.subjectemission Mössbauer spectroscopyes_ES
dc.subjecttwo-dimensional (2D) materiales_ES
dc.subjectab initio simulationses_ES
dc.titleAnisotropy of the Electric Field Gradient in Two-Dimensional α-MoO3 Investigated by 57Mn(57Fe) Emission Mössbauer Spectroscopyes_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.date.updated2022-07-25T16:32:57Z
dc.rights.holder2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).es_ES
dc.relation.publisherversionhttps://www.mdpi.com/2073-4352/12/7/942/htmes_ES
dc.identifier.doi10.3390/cryst12070942
dc.contributor.funderEuropean Commission
dc.departamentoesMatemática aplicada
dc.departamentoeuMatematika aplikatua


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2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
Except where otherwise noted, this item's license is described as 2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).