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Au(55), a stable glassy cluster: results of ab initio calculations
Structure and properties of small nanoparticles are still under discussion. Moreover, some thermodynamic properties and the structural behavior still remain partially unknown. One of the best investigated nanoparticles is the Au(55) cluster, which has been analyzed experimentally and theoretically....
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Beilstein-Institut
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5669225/ https://www.ncbi.nlm.nih.gov/pubmed/29114449 http://dx.doi.org/10.3762/bjnano.8.222 |
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author | Vollath, Dieter Holec, David Fischer, Franz Dieter |
author_facet | Vollath, Dieter Holec, David Fischer, Franz Dieter |
author_sort | Vollath, Dieter |
collection | PubMed |
description | Structure and properties of small nanoparticles are still under discussion. Moreover, some thermodynamic properties and the structural behavior still remain partially unknown. One of the best investigated nanoparticles is the Au(55) cluster, which has been analyzed experimentally and theoretically. However, up to now, the results of these studies are still inconsistent. Consequently, we have carried out the present ab initio study of the Au(55) cluster, using up-to-date computational concepts, in order to clarify these issues. Our calculations have confirmed the experimental result that the thermodynamically most stable structure is not crystalline, but it is glassy. The non-crystalline structure of this cluster was validated by comparison of the coordination numbers with those of a crystalline cluster. It was found that, in contrast to bulk materials, glass formation is connected to an energy release that is close to the melting enthalpy of bulk gold. Additionally, the surface energy of this cluster was calculated using two different theoretical approaches resulting in values close to the surface energy for bulk gold. It shall be emphasized that it is now possible to give a confidence interval for the value of the surface energy. |
format | Online Article Text |
id | pubmed-5669225 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | Beilstein-Institut |
record_format | MEDLINE/PubMed |
spelling | pubmed-56692252017-11-07 Au(55), a stable glassy cluster: results of ab initio calculations Vollath, Dieter Holec, David Fischer, Franz Dieter Beilstein J Nanotechnol Full Research Paper Structure and properties of small nanoparticles are still under discussion. Moreover, some thermodynamic properties and the structural behavior still remain partially unknown. One of the best investigated nanoparticles is the Au(55) cluster, which has been analyzed experimentally and theoretically. However, up to now, the results of these studies are still inconsistent. Consequently, we have carried out the present ab initio study of the Au(55) cluster, using up-to-date computational concepts, in order to clarify these issues. Our calculations have confirmed the experimental result that the thermodynamically most stable structure is not crystalline, but it is glassy. The non-crystalline structure of this cluster was validated by comparison of the coordination numbers with those of a crystalline cluster. It was found that, in contrast to bulk materials, glass formation is connected to an energy release that is close to the melting enthalpy of bulk gold. Additionally, the surface energy of this cluster was calculated using two different theoretical approaches resulting in values close to the surface energy for bulk gold. It shall be emphasized that it is now possible to give a confidence interval for the value of the surface energy. Beilstein-Institut 2017-10-25 /pmc/articles/PMC5669225/ /pubmed/29114449 http://dx.doi.org/10.3762/bjnano.8.222 Text en Copyright © 2017, Vollath et al. https://creativecommons.org/licenses/by/4.0https://www.beilstein-journals.org/bjnano/termsThis is an Open Access article under the terms of the Creative Commons Attribution License (https://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The license is subject to the Beilstein Journal of Nanotechnology terms and conditions: (https://www.beilstein-journals.org/bjnano/terms) |
spellingShingle | Full Research Paper Vollath, Dieter Holec, David Fischer, Franz Dieter Au(55), a stable glassy cluster: results of ab initio calculations |
title | Au(55), a stable glassy cluster: results of ab initio calculations |
title_full | Au(55), a stable glassy cluster: results of ab initio calculations |
title_fullStr | Au(55), a stable glassy cluster: results of ab initio calculations |
title_full_unstemmed | Au(55), a stable glassy cluster: results of ab initio calculations |
title_short | Au(55), a stable glassy cluster: results of ab initio calculations |
title_sort | au(55), a stable glassy cluster: results of ab initio calculations |
topic | Full Research Paper |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5669225/ https://www.ncbi.nlm.nih.gov/pubmed/29114449 http://dx.doi.org/10.3762/bjnano.8.222 |
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