Energetics and electronic structures of C60 included within [n]cyclacene molecules: Formation processes and dynamical property of C60

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 superset of 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. (C) 2014 The Japan Society of Applied Physics