[12p-A404-1~12] 12.1 Fabrications and Structure Controls

[12p-A404-7] Investigation of Critical Nuclei of Pentacene using Molecular Dynamics Simulations

〇Susumu Ikeda¹ (1.WPI-AIMR, Tohoku Univ.)

Keywords:organic semiconductor, molecular dynamics simulations, nucleation

In my last presentation at a JSAP meeting (The 66th JSAP Spring Meeting, 2019, 11a-M111-6), I reported some results of molecular dynamics (MD) simulations which demonstrated the stability of molecular clusters comprising standing pentacene molecules and showed that the clusters were stabilized if the number of pentacene molecules included in each cluster exceeded about 30 molecules on a hydrophobic substrate surface. However, through the further investigation by MD simulations, I came to know that the size (the number of molecules) of a critical nucleus of pentacene on the surface is smaller, around 10 molecules. In this presentation, I will discuss this matter based on the results of MD simulations and thermodynamical consideration (the classical nucleation theory).