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Low-Temperature Predicted Structures of Ag(2)S (Silver Sulfide)
Silver sulfide phases, such as body-centered cubic argentite and monoclinic acanthite, are widely known. Traditionally, acanthite is regarded as the only low-temperature phase of silver sulfide. However, the possible existence of other low-temperature phases of silver sulfide cannot be ruled out. Un...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10574637/ https://www.ncbi.nlm.nih.gov/pubmed/37836279 http://dx.doi.org/10.3390/nano13192638 |
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author | Sadovnikov, Stanislav I. Kostenko, Maksim G. Gusev, Aleksandr I. Lukoyanov, Aleksey V. |
author_facet | Sadovnikov, Stanislav I. Kostenko, Maksim G. Gusev, Aleksandr I. Lukoyanov, Aleksey V. |
author_sort | Sadovnikov, Stanislav I. |
collection | PubMed |
description | Silver sulfide phases, such as body-centered cubic argentite and monoclinic acanthite, are widely known. Traditionally, acanthite is regarded as the only low-temperature phase of silver sulfide. However, the possible existence of other low-temperature phases of silver sulfide cannot be ruled out. Until now, there have been only a few suggestions about low-temperature Ag(2)S phases that differ from monoclinic acanthite. The lack of a uniform approach has hampered the prediction of such phases. In this work, the use of such an effective tool as an evolutionary algorithm for the first time made it possible to perform a broad search for the model Ag(2)S phases of silver sulfide, which are low-temperature with respect to cubic argentite. The possibility of forming Ag(2)S phases with cubic, tetragonal, orthorhombic, trigonal, monoclinic, and triclinic symmetry is considered. The calculation of the cohesion energy and the formation enthalpy show, for the first time, that the formation of low-symmetry Ag(2)S phases is energetically most favorable. The elastic stiffness constants c(ij) of all predicted Ag(2)S phases are computed, and their mechanical stability is determined. The densities of the electronic states of the predicted Ag(2)S phases are calculated. The prediction of low-temperature Ag(2)S structures indicates the possibility of synthesizing new silver sulfide phases with improved properties. |
format | Online Article Text |
id | pubmed-10574637 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-105746372023-10-14 Low-Temperature Predicted Structures of Ag(2)S (Silver Sulfide) Sadovnikov, Stanislav I. Kostenko, Maksim G. Gusev, Aleksandr I. Lukoyanov, Aleksey V. Nanomaterials (Basel) Article Silver sulfide phases, such as body-centered cubic argentite and monoclinic acanthite, are widely known. Traditionally, acanthite is regarded as the only low-temperature phase of silver sulfide. However, the possible existence of other low-temperature phases of silver sulfide cannot be ruled out. Until now, there have been only a few suggestions about low-temperature Ag(2)S phases that differ from monoclinic acanthite. The lack of a uniform approach has hampered the prediction of such phases. In this work, the use of such an effective tool as an evolutionary algorithm for the first time made it possible to perform a broad search for the model Ag(2)S phases of silver sulfide, which are low-temperature with respect to cubic argentite. The possibility of forming Ag(2)S phases with cubic, tetragonal, orthorhombic, trigonal, monoclinic, and triclinic symmetry is considered. The calculation of the cohesion energy and the formation enthalpy show, for the first time, that the formation of low-symmetry Ag(2)S phases is energetically most favorable. The elastic stiffness constants c(ij) of all predicted Ag(2)S phases are computed, and their mechanical stability is determined. The densities of the electronic states of the predicted Ag(2)S phases are calculated. The prediction of low-temperature Ag(2)S structures indicates the possibility of synthesizing new silver sulfide phases with improved properties. MDPI 2023-09-25 /pmc/articles/PMC10574637/ /pubmed/37836279 http://dx.doi.org/10.3390/nano13192638 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/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/). |
spellingShingle | Article Sadovnikov, Stanislav I. Kostenko, Maksim G. Gusev, Aleksandr I. Lukoyanov, Aleksey V. Low-Temperature Predicted Structures of Ag(2)S (Silver Sulfide) |
title | Low-Temperature Predicted Structures of Ag(2)S (Silver Sulfide) |
title_full | Low-Temperature Predicted Structures of Ag(2)S (Silver Sulfide) |
title_fullStr | Low-Temperature Predicted Structures of Ag(2)S (Silver Sulfide) |
title_full_unstemmed | Low-Temperature Predicted Structures of Ag(2)S (Silver Sulfide) |
title_short | Low-Temperature Predicted Structures of Ag(2)S (Silver Sulfide) |
title_sort | low-temperature predicted structures of ag(2)s (silver sulfide) |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10574637/ https://www.ncbi.nlm.nih.gov/pubmed/37836279 http://dx.doi.org/10.3390/nano13192638 |
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