[14p-313-1~17] 12.1 Fabrications and Structure Controls

[14p-313-4] Molecular Dynamics Simulations of Organic Graphoepitaxy 4 – Simulations of the Deposition Process of Pentacene Molecules –

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

Keywords:graphoepitaxy, molecular dynamics simulations, pentacene

I reported some results of molecular dynamics (MD) simulations reproducing the graphoepitaxy of organic semiconductor sexithiophene (6T) molecules in the last three JSAP meetings. This time, I performed MD simulations of the dynamic deposition process of pentacene molecules because there were some difficulties in simulating such dynamic process using 6T molecules. Four hundred pentacene molecules were generated one by one and deposited on a substrate with a microgroove. During deposition, pentacene molecules formed clusters which clearly showed herringbone packing typical of the crystal structure of pentacene, and some clusters grew to the size which can be recognized as that of a crystal. Some pentacene molecules stood on the bottom of the groove (near the edge of the groove) and showed the same in-plane orientation as that reported in a previous experimental study (b-axis is perpendicular to the groove edge). This means that MD simulation has a capability to reproduce the dynamic process of organic graphoepitaxy if we choose appropriate molecules.