Energetics and electronic structures of C_(60) included within [n]cyclacene molecules: Formation processes and dynamical property of C_(60)

摘要

We report on the formation processes and detailed energetics of C_(60) included within cyclic hydrocarbon molecules, i.e., [n]cyclacene molecules. We found that the inclusion processes for C_(60) within [n]cyclacene are exothermic without substantial activation barriers. The energy gap between the highest occupied states and the lowest unoccupied states of the inclusion compounds ([n]cyclacene contains C_(60)) depends on the position of C_(60). Detailed energetics show that the included C_(60) can oscillate in the THz frequency range around the center of the [n]cyclacene, indicating the possibility for fabricating a nanoscale THz mechanical switch.