Journal of the Korean Ceramic Society (한국세라믹학회지)

The Korean Ceramic Society (한국세라믹학회)
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Prediction of Atomic Configuration in Binary Nanoparticles by Genetic Algorithm

유전알고리즘을 이용한 이원계 나노입자의 원자배열 예측

  • Oh, Jung-Soo (Computational Science Research Center, Korea Institute of Science and Technology) ;
  • Ryou, Won-Ryong (Seoul Science High School) ;
  • Lee, Seung-Cheol (Computational Science Research Center, Korea Institute of Science and Technology) ;
  • Choi, Jung-Hae (Computational Science Research Center, Korea Institute of Science and Technology)
  • 오정수 (한국과학기술연구원 계산과학연구센터) ;
  • 류원룡 (서울과학고등학교) ;
  • 이승철 (한국과학기술연구원 계산과학연구센터) ;
  • 최정혜 (한국과학기술연구원 계산과학연구센터)
  • Received : 2011.10.03
  • Accepted : 2011.11.11
  • Published : 2011.11.30
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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.

Keywords

References

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