Theoretical study of molecular quantum-dot cellular automata

We present an ab initio quantum chemistry study of {(η5 -C5H5)Fe(η5-C5 H4)}4(η4-C4) Co(η5-C5H5)2+, a molecular candidate for quantum-dot cellular automata (QCA) which has been synthesized and characterized recently. Our studies support the experimental interpretation that this molecule has a bistable electronic state, and that binary information can be encoded in the molecular charge configuration. We show that when molecules are properly arranged, one molecule can be switched by the Coulomb interaction produced by a neighboring molecule. Our studies also show this molecule is error-tolerant when the four-fold symmetry is broken by a C-C single-bond distortion. © 2005 Springer Science + Business Media, Inc.