화학공학소재연구정보센터
Thin Solid Films, Vol.464-65, 433-436, 2004
Stochastic mechanical approach to electron transfer in acene molecules
By using stochastic mechanical simulations, we numerically investigate electron transfers in oligoacenes (anthracene, tetracene and pentacene). These pi-conjugated oligomers are applied to organic devices and the performance depends on the electronic transfer properties. From quantum mechanical or quantum chemical calculations, estimation of the transport properties have been so far discussed via transfer integrals. Stochastic mechanics provide the quantum motion of electrons from the wave functions. From the analysis of the quantum motion of electrons, we calculate some dynamical properties, such as mean-square displacement relating with the mobility and the electron transfer rate between two anthracenes. Our dynamical approach is efficient and practical and especially important for analysis of molecular or nanoscale devices. (C) 2004 Elsevier B.V. All rights reserved.