[20p-C106-1~13] 12.1 Fabrications and Structure Controls

[20p-C106-3] Orientation transformation of pentacene molecules adsorbed on a substrate from flat-lying to standing manner reproduced by molecular dynamics simulations

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

Keywords:molecular dynamics (MD) simulations, pentacene, orientation transformation

The early stage of thin film growth of pentacene, in particular, the orientation transformation, from flat-lying to standing manner, of pentacene molecules adsorbed on a substrate surface was investigated by molecular dynamics (MD) simulations. Based on the previous studies, it has been found that pentacene molecules lying flat on substrates could hardly stand up spontaneously in MD simulations. In this study, the speaker succeeded in reproducing the process in which flat-lying pentacene molecules stood up by placing a standing pentacene cluster coexisting with flat-lying molecules as the initial condition of the simulations. The molecules lying flat near the standing cluster were induced to change their orientation into standing manner. The speaker will also show the temperature dependence of this orientation transformation in the presentation.