A New Molecular Implementation in Quantum Cellular Automata: Quantum Inverter in One Molecule

Here we discuss a new concept within the general trend of molecular implementation of quantum cellular automata (QCA). We propose to employ complex polyoxometalate (POM) anion [V IV 8V V 4As8O40(H2O)] 4– (briefly V12) as a quantum inverter. As distinguished from previous ideas on the molecular QCA, in which a molecule was supposed to act as a quantum cell, the proposal reported here employs POM V12 as a logical gate. We estimate the Coulombic forces in the different electronic distributions within the mixed-valence V IV 8V V 4 network, reveal the role of the electron transfer processes and vibronic coupling. Finally, we plot the adiabatic picture of the switching cycle and the non-linear cell-cell response function.