Prospects and challenges for computer simulations of monolayer-protected metal clusters

Precise knowledge of chemical composition and atomic structure of functional nanosized systems, such as metal clusters stabilized by an organic molecular layer, allows for detailed computational work to investigate structure-property relations. Here, we discuss selected recent examples of computatio...

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Autores principales:	Sami Malola, Hannu Häkkinen
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/b5a102bcb0c34db2ad7b4e8152fd918a
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spelling	oai:doaj.org-article:b5a102bcb0c34db2ad7b4e8152fd918a2021-12-02T14:30:27ZProspects and challenges for computer simulations of monolayer-protected metal clusters10.1038/s41467-021-22545-x2041-1723https://doaj.org/article/b5a102bcb0c34db2ad7b4e8152fd918a2021-04-01T00:00:00Zhttps://doi.org/10.1038/s41467-021-22545-xhttps://doaj.org/toc/2041-1723Precise knowledge of chemical composition and atomic structure of functional nanosized systems, such as metal clusters stabilized by an organic molecular layer, allows for detailed computational work to investigate structure-property relations. Here, we discuss selected recent examples of computational work that has advanced understanding of how these clusters work in catalysis, how they interact with biological systems, and how they can make self-assembled, macroscopic materials. A growing challenge is to develop effective new simulation methods that take into account the cluster-environment interactions. These new hybrid methods are likely to contain components from electronic structure theory combined with machine learning algorithms for accelerated evaluations of atom-atom interactions.Sami MalolaHannu HäkkinenNature PortfolioarticleScienceQENNature Communications, Vol 12, Iss 1, Pp 1-4 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Sami Malola Hannu Häkkinen Prospects and challenges for computer simulations of monolayer-protected metal clusters
description	Precise knowledge of chemical composition and atomic structure of functional nanosized systems, such as metal clusters stabilized by an organic molecular layer, allows for detailed computational work to investigate structure-property relations. Here, we discuss selected recent examples of computational work that has advanced understanding of how these clusters work in catalysis, how they interact with biological systems, and how they can make self-assembled, macroscopic materials. A growing challenge is to develop effective new simulation methods that take into account the cluster-environment interactions. These new hybrid methods are likely to contain components from electronic structure theory combined with machine learning algorithms for accelerated evaluations of atom-atom interactions.
format	article
author	Sami Malola Hannu Häkkinen
author_facet	Sami Malola Hannu Häkkinen
author_sort	Sami Malola
title	Prospects and challenges for computer simulations of monolayer-protected metal clusters
title_short	Prospects and challenges for computer simulations of monolayer-protected metal clusters
title_full	Prospects and challenges for computer simulations of monolayer-protected metal clusters
title_fullStr	Prospects and challenges for computer simulations of monolayer-protected metal clusters
title_full_unstemmed	Prospects and challenges for computer simulations of monolayer-protected metal clusters
title_sort	prospects and challenges for computer simulations of monolayer-protected metal clusters
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/b5a102bcb0c34db2ad7b4e8152fd918a
work_keys_str_mv	AT samimalola prospectsandchallengesforcomputersimulationsofmonolayerprotectedmetalclusters AT hannuhakkinen prospectsandchallengesforcomputersimulationsofmonolayerprotectedmetalclusters
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Prospects and challenges for computer simulations of monolayer-protected metal clusters

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