Structure‐Dependent Strain Effects

Density functional theory calculations of atomic and molecular adsorption on (111) and (100) metal surfaces reveal marked surface and structure dependent effects of strain. Adsorption in three‐fold hollow sites is found to be destabilized by compressive strain whereas the reversed trend is commonly...

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Detalles Bibliográficos
Autores principales: Dietze, Elisabeth M., Grönbeck, Henrik
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2020
Materias:
Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7702043/
https://www.ncbi.nlm.nih.gov/pubmed/32965758
http://dx.doi.org/10.1002/cphc.202000694
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author Dietze, Elisabeth M.
Grönbeck, Henrik
author_facet Dietze, Elisabeth M.
Grönbeck, Henrik
author_sort Dietze, Elisabeth M.
collection PubMed
description Density functional theory calculations of atomic and molecular adsorption on (111) and (100) metal surfaces reveal marked surface and structure dependent effects of strain. Adsorption in three‐fold hollow sites is found to be destabilized by compressive strain whereas the reversed trend is commonly valid for adsorption in four‐fold sites. The effects, which are qualitatively explained using a simple two‐orbital model, provide insights on how to modify chemical properties by strain design.
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spelling pubmed-77020432020-12-14 Structure‐Dependent Strain Effects Dietze, Elisabeth M. Grönbeck, Henrik Chemphyschem Communications Density functional theory calculations of atomic and molecular adsorption on (111) and (100) metal surfaces reveal marked surface and structure dependent effects of strain. Adsorption in three‐fold hollow sites is found to be destabilized by compressive strain whereas the reversed trend is commonly valid for adsorption in four‐fold sites. The effects, which are qualitatively explained using a simple two‐orbital model, provide insights on how to modify chemical properties by strain design. John Wiley and Sons Inc. 2020-10-07 2020-11-03 /pmc/articles/PMC7702043/ /pubmed/32965758 http://dx.doi.org/10.1002/cphc.202000694 Text en © 2020 The Authors. Published by Wiley-VCH GmbH This is an open access article under the terms of the http://creativecommons.org/licenses/by-nc-nd/4.0/ License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non‐commercial and no modifications or adaptations are made.
spellingShingle Communications
Dietze, Elisabeth M.
Grönbeck, Henrik
Structure‐Dependent Strain Effects
title Structure‐Dependent Strain Effects
title_full Structure‐Dependent Strain Effects
title_fullStr Structure‐Dependent Strain Effects
title_full_unstemmed Structure‐Dependent Strain Effects
title_short Structure‐Dependent Strain Effects
title_sort structure‐dependent strain effects
topic Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7702043/
https://www.ncbi.nlm.nih.gov/pubmed/32965758
http://dx.doi.org/10.1002/cphc.202000694
work_keys_str_mv AT dietzeelisabethm structuredependentstraineffects
AT gronbeckhenrik structuredependentstraineffects

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