Towards elucidating structure of ligand-protected nanoclusters

Ligand-protected metal nanoclusters (NCs) are organic-inorganic nanostructures, exhibiting high stability at specific "magic size" compositions and tunable properties that make them promising candidates for a wide range of nanotechnology-based applications. Synthesis and characterization o...

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Bibliographic Details
Published in:Dalton transactions : an international journal of inorganic chemistry 2020-07, Vol.49 (27), p.9191-922
Main Authors: Cowan, Michael J, Mpourmpakis, Giannis
Format: Article
Language:English
Subjects:
First principles
Ligands
Machine learning
Nanoclusters
Nanostructure
Nanotechnology
Predictions
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Summary:Ligand-protected metal nanoclusters (NCs) are organic-inorganic nanostructures, exhibiting high stability at specific "magic size" compositions and tunable properties that make them promising candidates for a wide range of nanotechnology-based applications. Synthesis and characterization of these nanostructures has been achieved with atomic precision, offering great opportunities to study the origin of new physicochemical property emergence at the nanoscale using theory and computation. In this Frontier article, we highlight the recent advances in the field of ligand-protected metal NCs, focusing on stability theories on monometallic and heterometal doped NCs, and NC structure prediction. Furthermore, we discuss current challenges on predicting previously undiscovered NCs and propose future steps to advance the field through applying first principles calculations, machine learning, and data-science-based approaches. Developing a centralized database for ligand-protected nanoclusters can fuel machine learning and data-science-based approaches towards theoretical structure prediction.
ISSN:1477-9226
1477-9234
DOI:10.1039/d0dt01418d