First-principles calculations on Fe-Pt nanoclusters of various morphologies

Abstract Bimetallic FePt nanoparticles with L1 0 structure are attracting a lot of attention due to their high magnetocrystalline anisotropy and high coercivity what makes them potential material for storage of ultra-high density magnetic data. FePt nanoclusters are considered also as nanocatalysts...

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Autores principales:	Alexander Platonenko, Sergei Piskunov, Dmitry Bocharov, Yuri F. Zhukovskii, Robert A. Evarestov, Stefano Bellucci
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/b4d5017b235c4b0e9692ca923a8dae21
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spelling	oai:doaj.org-article:b4d5017b235c4b0e9692ca923a8dae212021-12-02T15:05:42ZFirst-principles calculations on Fe-Pt nanoclusters of various morphologies10.1038/s41598-017-11236-72045-2322https://doaj.org/article/b4d5017b235c4b0e9692ca923a8dae212017-09-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-11236-7https://doaj.org/toc/2045-2322Abstract Bimetallic FePt nanoparticles with L1 0 structure are attracting a lot of attention due to their high magnetocrystalline anisotropy and high coercivity what makes them potential material for storage of ultra-high density magnetic data. FePt nanoclusters are considered also as nanocatalysts for growth of carbon nanotubes of different chiralities. Using the DFT-LCAO CRYSTAL14 code, we have performed large-scale spin-polarized calculations on 19 different polyhedral structures of FePt nanoparticles in order to estimate which icosahedral or hcp-structured morphology is the energetically more preferable. Surface energy calculations of all aforementioned nanoparticles indicate that the global minimum corresponds to the nanocluster possessing the icosahedron “onion-like” structure and Fe43Pt104 morphology where the outer layer consists of Pt atoms. The presence of the Pt-enriched layer around FePt core explains high oxidation resistance and environmental stability, both observed experimentally.Alexander PlatonenkoSergei PiskunovDmitry BocharovYuri F. ZhukovskiiRobert A. EvarestovStefano BellucciNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-8 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Alexander Platonenko Sergei Piskunov Dmitry Bocharov Yuri F. Zhukovskii Robert A. Evarestov Stefano Bellucci First-principles calculations on Fe-Pt nanoclusters of various morphologies
description	Abstract Bimetallic FePt nanoparticles with L1 0 structure are attracting a lot of attention due to their high magnetocrystalline anisotropy and high coercivity what makes them potential material for storage of ultra-high density magnetic data. FePt nanoclusters are considered also as nanocatalysts for growth of carbon nanotubes of different chiralities. Using the DFT-LCAO CRYSTAL14 code, we have performed large-scale spin-polarized calculations on 19 different polyhedral structures of FePt nanoparticles in order to estimate which icosahedral or hcp-structured morphology is the energetically more preferable. Surface energy calculations of all aforementioned nanoparticles indicate that the global minimum corresponds to the nanocluster possessing the icosahedron “onion-like” structure and Fe43Pt104 morphology where the outer layer consists of Pt atoms. The presence of the Pt-enriched layer around FePt core explains high oxidation resistance and environmental stability, both observed experimentally.
format	article
author	Alexander Platonenko Sergei Piskunov Dmitry Bocharov Yuri F. Zhukovskii Robert A. Evarestov Stefano Bellucci
author_facet	Alexander Platonenko Sergei Piskunov Dmitry Bocharov Yuri F. Zhukovskii Robert A. Evarestov Stefano Bellucci
author_sort	Alexander Platonenko
title	First-principles calculations on Fe-Pt nanoclusters of various morphologies
title_short	First-principles calculations on Fe-Pt nanoclusters of various morphologies
title_full	First-principles calculations on Fe-Pt nanoclusters of various morphologies
title_fullStr	First-principles calculations on Fe-Pt nanoclusters of various morphologies
title_full_unstemmed	First-principles calculations on Fe-Pt nanoclusters of various morphologies
title_sort	first-principles calculations on fe-pt nanoclusters of various morphologies
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/b4d5017b235c4b0e9692ca923a8dae21
work_keys_str_mv	AT alexanderplatonenko firstprinciplescalculationsonfeptnanoclustersofvariousmorphologies AT sergeipiskunov firstprinciplescalculationsonfeptnanoclustersofvariousmorphologies AT dmitrybocharov firstprinciplescalculationsonfeptnanoclustersofvariousmorphologies AT yurifzhukovskii firstprinciplescalculationsonfeptnanoclustersofvariousmorphologies AT robertaevarestov firstprinciplescalculationsonfeptnanoclustersofvariousmorphologies AT stefanobellucci firstprinciplescalculationsonfeptnanoclustersofvariousmorphologies
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First-principles calculations on Fe-Pt nanoclusters of various morphologies

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