[11a-Z13-1~10] 12.1 Fabrications and Structure Controls

[11a-Z13-5] Behavior of Critical Nuclei of Pentacene Observed by Molecular Dynamics Simulations

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

Keywords:pentacene, molecular dynamics (MD) simulations, nucleation

In my previous presentations at JSAP meetings, I reported the results of molecular dynamics (MD) simulations which investigated the stability of molecular clusters comprising standing pentacene molecules on SiO2 substrate surfaces. After that, I have intensively carried out MD simulations to examine the behavior of the cluster comprising ten standing molecules. The behavior which was observed by MD simulations of such cluster could be classified into three patterns, (a) kept standing and could grow by capturing additional molecules to be stabilized further, (b) fell down without breaking, or (c) fell down after breaking into some fragments. These three patterns can be explained as the stochastic behavior which clusters happen to be situated at the peak of the free energy curve show, and it is suggested that the number of molecules which constitute a critical nucleus of pentacene is about ten, though previous experimental studies suggested the smaller size of critical nuclei.