• Title/Summary/Keyword: 이징 모형

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Ising Model of Alkanethiol and Its Application to Simulation of a Self-Assembled Monolayer (알칸싸이올 이징 모형의 자기 조립 단분자층 시뮬레이션 응용)

  • Byun, Kisang;Song, Sung Min;Jang, Joonkyung
    • Journal of the Korean Chemical Society
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    • v.64 no.6
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    • pp.345-349
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    • 2020
  • In the self-assembled monolayer (SAM) of alkanethiol formed on a gold surface, some molecules fail to chemisorb with their terminal alkyl groups physisorbed. The previous molecular dynamics (MD) simulation showed that these defects can be cured by thermal annealing. Herein, we present a simple Ising model of alkanethiol. The Monte Carlo simulation based on the present model reproduced the essential features of the annealing of SAM observed in the MD simulation.