Prediction of Atomic Configuration in Binary Nanoparticles by Genetic Algorithm

Title
Prediction of Atomic Configuration in Binary Nanoparticles by Genetic Algorithm
Authors
오정수류원룡이승철최정혜
Keywords
Atomic Configuration; Binary nanoparticle; Computer simulation; Genetic Algorithm; Molecular dynamics
Issue Date
2011-11
Publisher
한국세라믹학회지; Journal of the Korean Ceramic Society
Citation
VOL 48, NO 6, 493-498
Abstract
Optimal atomic configurations in a nanoparticle were predicted by genetic algorithm. A truncated octahedron with a fixed composition of 1 : 1 was investigated as a model system. A Python code for genetic algorithm linked with a molecular dynamics method was developed. Various operators were implemented to accelerate the optimization of atomic configuration for a given composition and a given morphology of a nanoparticle. The combination of random mix as a crossover operator and total_inversion as a mutation operator showed the most stable structure within the shortest calculation time. Pt-Ag core-shell structure was predicted as the most stable structure for a nanoparticle of approximately 4 nm in diameter. The calculation results in this study led to successful prediction of the atomic configuration of nanoparticle, the size of which is comparable to that of practical nanoparticls for the application to the nanocatalyst.
URI
http://pubs.kist.re.kr/handle/201004/41225
ISSN
1229-7801
Appears in Collections:
KIST Publication > Article
Files in This Item:
There are no files associated with this item.
Export
RIS (EndNote)
XLS (Excel)
XML


qrcode

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

BROWSE