Temperature-dependent orientation study of the initial growth of pentacene on amorphous SiO2 by molecular dynamics simulations

摘要: Abstract Temperature-dependent molecular orientations in the initial growth processes of pentacene on amorphous SiO 2 surface with different substrate temperatures have been investigated using dynamics simulations. As temperature ranges from 270 K to 600 K, there exists a transition behavior for cluster normal-oriented, ordered configuration lateral-oriented, disordered one as measured by decreased average orientation angle and order parameter, showing significant effect orientation. The is related strength relationship between molecule–molecule interactions molecule–substrate interactions. During optimal range 300 K 350 K, molecules tend form well-ordered driven dominant interactions, which affected greater degree than When lower 300 K, ordering becomes little worse. A higher results lateral weakening Then further intensification thermal motion gradually makes separate or surface, resulting appearance undesirable separated configuration.