A molecular switch via chemisorption of the Au6 cluster by cyclo [18] carbon: utilization of an external electric field

The Au6 cluster can produce a variety of adsorption conformation complexes with carbon materials by physical or chemical adsorption. Such complexes are potential molecular switches. The adsorption behavior of the newly reported pure carbon ring cyclo [18] carbon (C18) with transition metal Au6 clusters is investigated based on density functional theory (DFT). The results show that the complexes are chemically bonded and have two stable conformations. An applied electric field can achieve the interconversion of the two dominant conformations. Various wave function analyses showed that the formation of the complexes reduced the delocalization of the carbon ring π electrons, and there were significant differences in the electron transfer modes and infrared spectra of the two stable conformations. The formation of complexes reduces the intrinsic reactivity of both fragments and can play a role in stabilizing both C18 and Au6 clusters. This study has positive implications for revealing the microscopic nature of the chemical processes between metals and C18 in the transition region.