Metal Dependence of Signal Transmission through MolecularQuantum-Dot Cellular Automata (QCA): A Theoretical Studyon Fe, Ru, and Os Mixed-Valence Complexes

Abstract

Dynamic behavior of signal transmission through metal complexes [L5M-BL-ML5]5+ (M=Fe, Ru, Os, BL=pyrazine (py), 4,4’-bipyridine (bpy), L=NH3), which are simplified models of the molecular quantum-dot cellular automata (molecular QCA), is discussed from the viewpoint of one-electron theory, density functional theory. It is found that for py complexes, the signal transmission time (tst) is Fe(0.6 fs) < Os(0.7 fs) < Ru(1.1 fs) and the signal amplitude (A) is Fe(0.05 e) < Os(0.06 e) < Ru(0.10 e). For bpy complexes, tst and A are Fe(1.4 fs) < Os(1.7 fs) < Ru(2.5 fs) and Os(0.11 e) < Ru(0.12 e) <Fe(0.13 e), respectively. Bpy complexes generally have stronger signal amplitude, but waste longer time for signal transmission than py complexes. Among all complexes, Fe complex with bpy BL shows the best result. These results are discussed from overlap integral and energy gap of molecular orbitals.

Keywords

• quantum dot
• automaton
• QCA
• mixed-valence complexes
• Creutz-Taube complexes
• quantum dynamics
• Fe
• Ru
• Os
• density functional theory