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Density functional theory study of Au-fcc/Ge and Au-hcp/Ge interfaces
In recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and nanotechnology. As bulk gold crystallizes in the fcc phase, surface effects can play an important role in stabilizing hexagonal gold nanostructures. Here, we investiga...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Beilstein-Institut
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10679839/ https://www.ncbi.nlm.nih.gov/pubmed/38025198 http://dx.doi.org/10.3762/bjnano.14.90 |
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author | Sikora, Olga Sternik, Małgorzata Jany, Benedykt R Krok, Franciszek Piekarz, Przemysław Oleś, Andrzej M |
author_facet | Sikora, Olga Sternik, Małgorzata Jany, Benedykt R Krok, Franciszek Piekarz, Przemysław Oleś, Andrzej M |
author_sort | Sikora, Olga |
collection | PubMed |
description | In recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and nanotechnology. As bulk gold crystallizes in the fcc phase, surface effects can play an important role in stabilizing hexagonal gold nanostructures. Here, we investigate several heterostructures with Ge substrates, including the fcc and hcp phases of gold that have been observed experimentally. We determine and discuss their interfacial energies and optimized atomic arrangements, comparing the theory results with available experimental data. Our DFT calculations for the Au-fcc(011)/Ge(001) junction show how the presence of defects in the interface layer can help to stabilize the atomic pattern, consistent with microscopic images. Although the Au-hcp/Ge interface is characterized by a similar interface energy, it reveals large atomic displacements due to significant mismatch. Finally, analyzing the electronic properties, we demonstrate that Au/Ge systems have metallic character, but covalent-like bonding states between interfacial Ge and Au atoms are also present. |
format | Online Article Text |
id | pubmed-10679839 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | Beilstein-Institut |
record_format | MEDLINE/PubMed |
spelling | pubmed-106798392023-11-15 Density functional theory study of Au-fcc/Ge and Au-hcp/Ge interfaces Sikora, Olga Sternik, Małgorzata Jany, Benedykt R Krok, Franciszek Piekarz, Przemysław Oleś, Andrzej M Beilstein J Nanotechnol Full Research Paper In recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and nanotechnology. As bulk gold crystallizes in the fcc phase, surface effects can play an important role in stabilizing hexagonal gold nanostructures. Here, we investigate several heterostructures with Ge substrates, including the fcc and hcp phases of gold that have been observed experimentally. We determine and discuss their interfacial energies and optimized atomic arrangements, comparing the theory results with available experimental data. Our DFT calculations for the Au-fcc(011)/Ge(001) junction show how the presence of defects in the interface layer can help to stabilize the atomic pattern, consistent with microscopic images. Although the Au-hcp/Ge interface is characterized by a similar interface energy, it reveals large atomic displacements due to significant mismatch. Finally, analyzing the electronic properties, we demonstrate that Au/Ge systems have metallic character, but covalent-like bonding states between interfacial Ge and Au atoms are also present. Beilstein-Institut 2023-11-15 /pmc/articles/PMC10679839/ /pubmed/38025198 http://dx.doi.org/10.3762/bjnano.14.90 Text en Copyright © 2023, Sikora et al. https://creativecommons.org/licenses/by/4.0/This is an open access article licensed under the terms of the Beilstein-Institut Open Access License Agreement (https://www.beilstein-journals.org/bjnano/terms/terms), which is identical to the Creative Commons Attribution 4.0 International License (https://creativecommons.org/licenses/by/4.0 (https://creativecommons.org/licenses/by/4.0/) ). The reuse of material under this license requires that the author(s), source and license are credited. Third-party material in this article could be subject to other licenses (typically indicated in the credit line), and in this case, users are required to obtain permission from the license holder to reuse the material. |
spellingShingle | Full Research Paper Sikora, Olga Sternik, Małgorzata Jany, Benedykt R Krok, Franciszek Piekarz, Przemysław Oleś, Andrzej M Density functional theory study of Au-fcc/Ge and Au-hcp/Ge interfaces |
title | Density functional theory study of Au-fcc/Ge and Au-hcp/Ge interfaces |
title_full | Density functional theory study of Au-fcc/Ge and Au-hcp/Ge interfaces |
title_fullStr | Density functional theory study of Au-fcc/Ge and Au-hcp/Ge interfaces |
title_full_unstemmed | Density functional theory study of Au-fcc/Ge and Au-hcp/Ge interfaces |
title_short | Density functional theory study of Au-fcc/Ge and Au-hcp/Ge interfaces |
title_sort | density functional theory study of au-fcc/ge and au-hcp/ge interfaces |
topic | Full Research Paper |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10679839/ https://www.ncbi.nlm.nih.gov/pubmed/38025198 http://dx.doi.org/10.3762/bjnano.14.90 |
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