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First principles global optimization of metal clusters and nanoalloys

Jäger, Marc ; Schäfer, Rolf ; Johnston, Roy L. (2022):
First principles global optimization of metal clusters and nanoalloys. (Publisher's Version)
In: Advances in Physics: X: APX, 3 (1), pp. 1077-1108. Taylor & Francis, ISSN 2374-6149,
DOI: 10.26083/tuprints-00012847,
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Item Type: Article
Origin: Secondary publication
Status: Publisher's Version
Title: First principles global optimization of metal clusters and nanoalloys
Language: English
Abstract:

The global optimization of nanoparticles, such as pure or bimetallic metal clusters, has become a very important and sophisticated research field in modern nanoscience. The possibility of using more rigorous quantum chemical first principle methods during the global optimization has been facilitated by the development of more powerful computer hardware as well as more efficient algorithms. In this review, recent advances in first principle global optimization methods are described, with the main focus on genetic algorithms coupled with density functional theory for optimizing sub-nanometre metal clusters and nanoalloys.

Journal or Publication Title: Advances in Physics: X: APX
Volume of the journal: 3
Issue Number: 1
Publisher: Taylor & Francis
Classification DDC: 500 Naturwissenschaften und Mathematik > 530 Physik
Divisions: 05 Department of Physics > Institute for condensed matter physics (2021 merged in Institute for Condensed Matter Physics)
07 Department of Chemistry > Physical Chemistry
Date Deposited: 01 Mar 2022 08:08
Last Modified: 10 Mar 2022 09:20
DOI: 10.26083/tuprints-00012847
Corresponding Links:
URN: urn:nbn:de:tuda-tuprints-128479
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/12847
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