Signal transmission through molecular quantum-dot cellular automata: a theoretical study on Creutz-Taube complexes for molecular computing.

Signal transmission through Creutz-Taube complexes [(NH(3))(5)Ru-BL-Ru(NH(3))(5)](5+)(BL = pyrazine (py), 4,4'-bipyridine (bpy)), which are simplified models of the molecular quantum-dot cellular automata (molecular QCA), is discussed both statically and dynamically with a view to designing useful molecular QCA. In the static treatment, the difference between stationary states before and after the switch of the input to the molecular QCA is discussed. In the dynamic treatment, time-evolution of electronic structure after the moment of the switch is simulated, and a simple method for the simulation is also proposed. Geometric and electronic structures are obtained by density functional theory (UB3LYP) and Hartree-Fock (UHF) calculations, and discussions are based on the Mulliken charge. It is found that signal amplitude (A) is strongly dependent on the position and charge of the input to the molecular QCA, but signal period (T) is almost independent of them. These results are explained from molecular orbitals and orbital energies, and a set of large A (large overlap between orbitals) and small T (large energy gap) generally leads to a prompt signal transmission.