Control of Electron Localization in Pentamer Nanoclusters of Various Configurations in an External Electric Field

A minimal theoretical model for describing the dynamics of localization of a shared electron in a pentamer nanocluster in an external low-frequency electric field, taking into account the electron-vibrational interaction, is proposed. Based on the given model, the system of differential equations was obtained regarding the time dependences of amplitudes of the probability of finding an electron on different centers of a pentamer. This model was used to describe the pentamers of linear and square-planar configurations. For those two types of the pentamer configuration, the numerical calculations were performed at different values of model parameters. The proposed model is characterized by the fact that the centers of the nanocluster are considered as weakly tunnel-coupled, and the electron-vibrational coupling with the ligand environment on each of its centers plays a significant role. Moreover, tunneling is taken into account only between the nearest centers of the nanocluster, while the cluster centers are considered equivalent. The control role of an external electric field was revealed so that the variations of its intensity amplitude and frequency allowed for realizing the various electron localization regimes in the pentamer nanocluster. By setting up the values of those electric field parameters, the duration of the full localization of an electron at a certain cluster center (or centers) was regulated as was the rate of switching the localization of an electron to another cluster center (or centers) and the form of the overall distribution of electron density in the nanocluster.