한국세라믹학회지 (Journal of the Korean Ceramic Society)

  • 제48권6호
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  • Pages.493-498
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  • 2011
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  • 1229-7801(pISSN)
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  • 2234-0491(eISSN)
한국세라믹학회 (The Korean Ceramic Society)
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유전알고리즘을 이용한 이원계 나노입자의 원자배열 예측

Prediction of Atomic Configuration in Binary Nanoparticles by Genetic Algorithm

  • 오정수 (한국과학기술연구원 계산과학연구센터) ;
  • 류원룡 (서울과학고등학교) ;
  • 이승철 (한국과학기술연구원 계산과학연구센터) ;
  • 최정혜 (한국과학기술연구원 계산과학연구센터)
  • 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)
  • 투고 : 2011.10.03
  • 심사 : 2011.11.11
  • 발행 : 2011.11.30
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초록

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.

키워드

참고문헌

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피인용 문헌

  1. 유전 알고리즘을 활용한 부유식 해상풍력단지 최적위치 선정 vol.25, pp.6, 2011, https://doi.org/10.7837/kosomes.2019.25.6.658
  2. Search for adsorption geometry of precursor on surface using genetic algorithm: MoO2Cl2 on SiO2 surface vol.57, pp.6, 2011, https://doi.org/10.1007/s43207-020-00079-0