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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.
In: Advances in Physics: X: APX, 2018, 3 (1)
doi: 10.26083/tuprints-00012847
Article, Secondary publication, Publisher's Version

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Item Type: Article
Type of entry: Secondary publication
Title: First principles global optimization of metal clusters and nanoalloys
Language: English
Date: 2022
Place of Publication: Darmstadt
Year of primary publication: 2018
Publisher: Taylor & Francis
Journal or Publication Title: Advances in Physics: X: APX
Volume of the journal: 3
Issue Number: 1
DOI: 10.26083/tuprints-00012847
Corresponding Links:
Origin: Secondary publication
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.

Status: Publisher's Version
URN: urn:nbn:de:tuda-tuprints-128479
Classification DDC: 500 Science and mathematics > 530 Physics
Divisions: 05 Department of Physics > Institute for condensed matter physics (2021 merged in Institute for Condensed Matter Physics)
07 Department of Chemistry > Eduard Zintl-Institut > Physical Chemistry
Date Deposited: 01 Mar 2022 08:08
Last Modified: 27 Feb 2023 09:24
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/12847
PPN: 505325225
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