First principles global optimization of metal clusters and nanoalloys

Marc Jaeger; Rolf Schaefer; Roy Johnston

doi:10.1080/23746149.2018.1516514

First principles global optimization of metal clusters and nanoalloys

Marc Jaeger, Rolf Schaefer, Roy Johnston

Chemistry

Research output: Contribution to journal › Review article › peer-review

18 Citations (Scopus)

201 Downloads (Pure)

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.

Original language	English
Article number	1516514
Journal	Advances in Physics: X
Volume	3
Issue number	1
Early online date	7 Oct 2018
DOIs	https://doi.org/10.1080/23746149.2018.1516514
Publication status	E-pub ahead of print - 7 Oct 2018

Keywords

first principles
ab initio
global optimization
metal clusters
nanoparticles
nanoalloys
genetic algorithms
electronic structure methods
global minimum
quantum chemistry
density functional theory
DFT

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10.1080/23746149.2018.1516514Licence: Creative Commons: Attribution (CC BY)

Jäger _et_al_First_principles_global_optimization_Advances_in_Physics_X_2018
Marc Jäger, Rolf Schäfer & Roy L. Johnston (2018) First principles global optimization of metal clusters and nanoalloys, Advances in Physics: X, 3:1, DOI: 10.1080/23746149.2018.1516514
Final published version, 2.95 MBLicence: Creative Commons: Attribution (CC BY)

https://www.tandfonline.com/doi/full/10.1080/23746149.2018.1516514Licence: Creative Commons: Attribution (CC BY)

TOUCAN: Towards an Understanding of Catalysis on Nanialloys
Johnston, R.
Engineering & Physical Science Research Council
1/09/12 → 31/05/18
Project: Research Councils

Cite this

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First principles global optimization of metal clusters and nanoalloys

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Keywords

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TOUCAN: Towards an Understanding of Catalysis on Nanialloys

Cite this