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Presence and absence of intrinsic magnetism in graphitic carbon nitrides designed through C–N–H building blocks

We use the first principle calculation to investigate the intrinsic magnetism of graphitic carbon nitrides (GCNs). By preserving three-fold symmetry, the GCN building blocks have been built out of different combinations between 6 components which are C atom, N atom, s-triazine, heptazine, heptazine...

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Autores principales: Pakornchote, Teerachote, Ektarawong, Annop, Sukserm, Akkarach, Pinsook, Udomsilp, Bovornratanaraks, Thiti
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8837644/
https://www.ncbi.nlm.nih.gov/pubmed/35149743
http://dx.doi.org/10.1038/s41598-022-05590-4
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author Pakornchote, Teerachote
Ektarawong, Annop
Sukserm, Akkarach
Pinsook, Udomsilp
Bovornratanaraks, Thiti
author_facet Pakornchote, Teerachote
Ektarawong, Annop
Sukserm, Akkarach
Pinsook, Udomsilp
Bovornratanaraks, Thiti
author_sort Pakornchote, Teerachote
collection PubMed
description We use the first principle calculation to investigate the intrinsic magnetism of graphitic carbon nitrides (GCNs). By preserving three-fold symmetry, the GCN building blocks have been built out of different combinations between 6 components which are C atom, N atom, s-triazine, heptazine, heptazine with C atom at the center, and benzimidazole-like component. That results in 20 phases where 11 phases have been previously reported, and 9 phases are newly derived. The partial density of states and charge density have been analyzed through 20 phases to understand the origin of the presence and absence of intrinsic magnetism in GCNs. The intrinsic magnetism will be present not only because the GCNs comprising of radical components but also the [Formula: see text] -conjugated states are not the valence maximum to break the delocalization of unpaired electrons. The building blocks are also employed to study alloys between g-[Formula: see text] and g-[Formula: see text] . The magnetization of the alloys has been found to be linearly dependent on a number of C atoms in the unit cell and some magnetic alloys are energetically favorable. Moreover, the intrinsic magnetism in GCNs can be promoted or demoted by passivating with a H atom depending on the passivated positions.
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spelling pubmed-88376442022-02-14 Presence and absence of intrinsic magnetism in graphitic carbon nitrides designed through C–N–H building blocks Pakornchote, Teerachote Ektarawong, Annop Sukserm, Akkarach Pinsook, Udomsilp Bovornratanaraks, Thiti Sci Rep Article We use the first principle calculation to investigate the intrinsic magnetism of graphitic carbon nitrides (GCNs). By preserving three-fold symmetry, the GCN building blocks have been built out of different combinations between 6 components which are C atom, N atom, s-triazine, heptazine, heptazine with C atom at the center, and benzimidazole-like component. That results in 20 phases where 11 phases have been previously reported, and 9 phases are newly derived. The partial density of states and charge density have been analyzed through 20 phases to understand the origin of the presence and absence of intrinsic magnetism in GCNs. The intrinsic magnetism will be present not only because the GCNs comprising of radical components but also the [Formula: see text] -conjugated states are not the valence maximum to break the delocalization of unpaired electrons. The building blocks are also employed to study alloys between g-[Formula: see text] and g-[Formula: see text] . The magnetization of the alloys has been found to be linearly dependent on a number of C atoms in the unit cell and some magnetic alloys are energetically favorable. Moreover, the intrinsic magnetism in GCNs can be promoted or demoted by passivating with a H atom depending on the passivated positions. Nature Publishing Group UK 2022-02-11 /pmc/articles/PMC8837644/ /pubmed/35149743 http://dx.doi.org/10.1038/s41598-022-05590-4 Text en © The Author(s) 2022 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Pakornchote, Teerachote
Ektarawong, Annop
Sukserm, Akkarach
Pinsook, Udomsilp
Bovornratanaraks, Thiti
Presence and absence of intrinsic magnetism in graphitic carbon nitrides designed through C–N–H building blocks
title Presence and absence of intrinsic magnetism in graphitic carbon nitrides designed through C–N–H building blocks
title_full Presence and absence of intrinsic magnetism in graphitic carbon nitrides designed through C–N–H building blocks
title_fullStr Presence and absence of intrinsic magnetism in graphitic carbon nitrides designed through C–N–H building blocks
title_full_unstemmed Presence and absence of intrinsic magnetism in graphitic carbon nitrides designed through C–N–H building blocks
title_short Presence and absence of intrinsic magnetism in graphitic carbon nitrides designed through C–N–H building blocks
title_sort presence and absence of intrinsic magnetism in graphitic carbon nitrides designed through c–n–h building blocks
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8837644/
https://www.ncbi.nlm.nih.gov/pubmed/35149743
http://dx.doi.org/10.1038/s41598-022-05590-4
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