In Quest of Molecular Materials for Quantum Cellular Automata: Exploration of the Double Exchange in the Two-Mode Vibronic Model of a Dimeric Mixed Valence Cell

In this article, we apply the two-mode vibronic model to the study of the dimeric molecular mixed-valence cell for quantum cellular automata. As such, we consider a multielectron mixed valence binuclear d2−d1–type cluster, in which the double exchange, as well as the Heisenberg-Dirac-Van Vleck exchange interactions are operative, and also the local (“breathing”) and intercenter vibrational modes are taken into account. The calculations of spin-vibronic energy spectra and the “cell-cell”-response function are carried out using quantum-mechanical two-mode vibronic approach based on the numerical solution of the dynamic vibronic problem. The obtained results demonstrate a possibility of combining the function of molecular QCA with that of spin switching in one electronic device and are expected to be useful from the point of view of the rational design of such multifunctional molecular electronic devices.