Abstract
Molecular electronics is commonly conceived as reproducing diode or transistor action at the molecular level. The quantum-dot cellular automata (QCA) approach offers an attractive alternative in which binary information is encoded in the configuration of charge among redox-active molecular sites. The Coulomb interaction between neighboring molecules provides device-device coupling. No current flow between molecules is required. We present an ab initio analysis of a simple molecular system which acts as a molecular QCA cell. The intrinsic bistability of the charge configuration results in dipole or quadrupole fields which couple strongly to the state of neighboring molecules. We show how logic gates can be implemented. We examine the role of the relaxation of nuclear coordinates in the molecular charge reconfiguration.
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