Electronic and dynamics properties of a molecular wire of graphane nanoclusters

In this work we study the electronics and dynamical properties of an array of graphane nanoclusters. The electronic properties are obtained from first principles calculations. The dynamical study is performed by solving the time-dependent Schrödinger equation, adopting the occupation number Hamiltonian and using parameters obtained with first principles calculations. The thermal behavior is simulated by a stochastic algorithm. Our results show that for a set of geometric parameters of the array of nanoclusters, the system exhibits bi-stability in the charge configuration, excitation energies that allow operation at room temperature, operation times below the picosecond and scalability.

► Graphane nanoclusters can propagate binary information at room temperature.
► Molecular wire formed by graphane nanoclusters has characteristics of bistability.
► Graphane nanoribbon shows similar performance to the automaton of molecules.