Theoretical studies of mixed-valence organometallic species for potential utilization as quantum cellular automata

T. Groizard (1) , S. Kahlal (1) , J.-F. Halet (1)

1 ISCR - Institut des Sciences Chimiques de Rennes

The chemistry of mixed-valence complexes joins that of molecular electronics in the quantum cellular automata (QCA) paradigm, a concept which has been demonstrated to be a possible alternative to the transistor-based technology, in which binary information is encoded in the configuration of charge among redox-active molecular sites. Experimental and theoretical efforts have recently been devoted to molecular mixed-valence organometallic systems containing two and four metal centers as candidates for QCA. Properties of specific examples based on hypothetical organometallic molecules are theoretically analyzed and discussed with the aid of DFT calculations.

Keywords: Carbon chain; Density functional theory calculations; Iron; Mixed-valence; Molecular wire; Quantum-dot cellular automata

Domains: Chemical Sciences; Coordination chemistry; Chemical Sciences; Theoretical and/or physical chemistry

T. Groizard, S. Kahlal, J.-F. Halet. Theoretical studies of mixed-valence organometallic species for potential utilization as quantum cellular automata. Journal of Organometallic Chemistry, 2017, 844, pp.35-42. ⟨10.1016/j.jorganchem.2017.02.021⟩. ⟨hal-01544465⟩