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Behavior of critical nuclei of pentacene formed on a substrate surface based on the results of molecular dynamics simulations
Japanese Journal of Applied Physics ( IF 1.5 ) Pub Date : 2020-11-06 , DOI: 10.35848/1347-4065/abc459
Susumu Ikeda

In the author’s last paper [Ikeda, Appl. Phys. Express 13, 015508 (2020)], it was suggested that the number of molecules that constitute a critical nucleus of pentacene is about ten based on the results of molecular dynamics (MD) simulations performed to investigate the stability of clusters comprising standing pentacene molecules on substrate surfaces. In this study, the author carried out additional MD simulations of clusters comprising ten pentacene molecules and found that these molecular clusters of critical size show stochastic behavior, which can be understood based on curves of free energy change. The discrepancy in the number of molecules that constitute a critical nucleus of pentacene between previous reports and this study is also discussed.



中文翻译:

基于分子动力学模拟结果的并五苯临界核在基板表面形成的行为

在作者的上一篇论文中 [Ikeda, Appl. 物理。Express 13 , 015508 (2020)],根据为研究包含直立并五苯分子的团簇在基材表面。在这项研究中,作者对包含 10 个并五苯分子的簇进行了额外的 MD 模拟,发现这些临界尺寸的分子簇表现出随机行为,这可以根据自由能变化曲线来理解。还讨论了先前报告和本研究之间构成并五苯关键核的分子数量的差异。

更新日期:2020-11-06
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