Ab-initio study of ReCN in the bulk and as a new two dimensional material

Abstract First principles total energy calculations have been applied to describe the ReCN bulk structure and the formation of ReCN monolayers and bilayers. Results demonstrate a strong structural rearrangement in the monolayer due to a reduced dimension effect: an increase in the lattice parameter,...

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Autores principales:	J. Guerrero-Sánchez, Noboru Takeuchi, A. Reyes-Serrato
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/0d59be349d3f44349067ea3707f81c04
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spelling	oai:doaj.org-article:0d59be349d3f44349067ea3707f81c042021-12-02T16:06:46ZAb-initio study of ReCN in the bulk and as a new two dimensional material10.1038/s41598-017-03072-62045-2322https://doaj.org/article/0d59be349d3f44349067ea3707f81c042017-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-03072-6https://doaj.org/toc/2045-2322Abstract First principles total energy calculations have been applied to describe the ReCN bulk structure and the formation of ReCN monolayers and bilayers. Results demonstrate a strong structural rearrangement in the monolayer due to a reduced dimension effect: an increase in the lattice parameter, accompanied with the contraction of the distance between the C and N planes. On the other hand, a ReCN bilayer has structural parameters similar to those of the bulk. Surface formation energies show that the monolayer is more stable than bilayer geometries. Although bulk ReCN shows a semiconductor behavior, the monolayer ReCN presents a metallic behavior. This metallic character of the ReCN monolayer is mainly due to the d-orbitals of Re atoms.J. Guerrero-SánchezNoboru TakeuchiA. Reyes-SerratoNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-9 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q J. Guerrero-Sánchez Noboru Takeuchi A. Reyes-Serrato Ab-initio study of ReCN in the bulk and as a new two dimensional material
description	Abstract First principles total energy calculations have been applied to describe the ReCN bulk structure and the formation of ReCN monolayers and bilayers. Results demonstrate a strong structural rearrangement in the monolayer due to a reduced dimension effect: an increase in the lattice parameter, accompanied with the contraction of the distance between the C and N planes. On the other hand, a ReCN bilayer has structural parameters similar to those of the bulk. Surface formation energies show that the monolayer is more stable than bilayer geometries. Although bulk ReCN shows a semiconductor behavior, the monolayer ReCN presents a metallic behavior. This metallic character of the ReCN monolayer is mainly due to the d-orbitals of Re atoms.
format	article
author	J. Guerrero-Sánchez Noboru Takeuchi A. Reyes-Serrato
author_facet	J. Guerrero-Sánchez Noboru Takeuchi A. Reyes-Serrato
author_sort	J. Guerrero-Sánchez
title	Ab-initio study of ReCN in the bulk and as a new two dimensional material
title_short	Ab-initio study of ReCN in the bulk and as a new two dimensional material
title_full	Ab-initio study of ReCN in the bulk and as a new two dimensional material
title_fullStr	Ab-initio study of ReCN in the bulk and as a new two dimensional material
title_full_unstemmed	Ab-initio study of ReCN in the bulk and as a new two dimensional material
title_sort	ab-initio study of recn in the bulk and as a new two dimensional material
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/0d59be349d3f44349067ea3707f81c04
work_keys_str_mv	AT jguerrerosanchez abinitiostudyofrecninthebulkandasanewtwodimensionalmaterial AT noborutakeuchi abinitiostudyofrecninthebulkandasanewtwodimensionalmaterial AT areyesserrato abinitiostudyofrecninthebulkandasanewtwodimensionalmaterial
_version_	1718384822503604224

Ab-initio study of ReCN in the bulk and as a new two dimensional material

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