A molecular device operating at terahertz frequencies: theoretical simulations

This brief presents a molecular dynamics study on a molecular device proposed for terahertz signal processing. We conclude that signals following the movement of gold clusters attached to molecules can modulate vibrational modes in the terahertz spectrum of the internal coordinates defining molecular bonds. It is shown, that by using intensities involved in natural vibrational modes, which are experimentally recoverable in spectroscopy measurements, we can recover components due to couplings between local modes and, thus, provide a computational proof of the possibility of using molecular-vibrational modes for molecular electronics. The vibration of atoms can encode information that reflects local variations of electrical dipole and polarizability.