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http://dx.doi.org/10.5012/jkcs.2020.64.6.345

Ising Model of Alkanethiol and Its Application to Simulation of a Self-Assembled Monolayer  

Byun, Kisang (Department of Nanoenergy Engineering, Pusan National University)
Song, Sung Min (Department of Nanoenergy Engineering, Pusan National University)
Jang, Joonkyung (Department of Nanoenergy Engineering, Pusan National University)
Publication Information
Journal of the Korean Chemical Society / v.64, no.6, 2020 , pp. 345-349 More about this Journal
Abstract
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.
Keywords
Self-assembled monolyaer; Alkanethiol; Monte-Carlo simulation; Ising model;
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