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KMID : 1059520200640060345
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Journal of the Korean Chemical Society
2020 Volume.64 No. 6 p.345 ~ p.349
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Ising Model of Alkanethiol and Its Application to Simulation of a Self-Assembled Monolayer
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Byun Ki-Sang
Song Sung-Min
Jang Joon-Kyung
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Abstract
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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.
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KEYWORD
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Self-assembled monolyaer, Alkanethiol, Monte-Carlo simulation, Ising model
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