Prediction of atomic arrangement of Pt-Cu nanoalloy by genetic algorithm

Authors
Oh, J. S.Nam, H-SChoi, J-HLee, S-C
Issue Date
2012-09
Publisher
IOP PUBLISHING LTD
Citation
1st International Conference on Mathematical Modelling in Physical Sciences (IC-MSQUARE)
Abstract
The prediction of atomic arrangements for a nanoalloy is of critical importance in developing a novel catalyst for clean energy applications because these arrangements determine the catalytic activities of a nanoalloy. So, the development of a reliable method for predicting atomic arrangements has become increasingly important. In this study, the atomic arrangements of the Pt-Cu in a truncated octahedron (TOh) shaped nanoalloy of various Pt-Cu compositions were predicted. We developed a genetic algorithm (GA) code to predict atomic arrangements, and this code was combined with classical molecular dynamics (MD) simulations to evaluate the optimality of each atomic arrangement. The GA calculation predicted a predominantly multilayered core-shell structure for the Pt-Cu nanoalloy, regardless of the Pt-Cu composition ratio. The cause of a multilayered core-shell structure in the Pt-Cu nanoalloy can be interpreted by the interaction between the intrinsic properties of Pt and Cu, such as their surface energies and miscibility.
ISSN
1742-6588
URI
https://pubs.kist.re.kr/handle/201004/115450
DOI
10.1088/1742-6596/410/1/012084
Appears in Collections:
KIST Conference Paper > 2012
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