COMPUTER CALCULATION OF THE VIBRATIONAL-SPECTRUM OF NANOPARTICLES

A new method for calculating the vibrational spectrum of nanoparticles is proposed. The method is based on a molecular-dynamics simulation o f the oscillations of the center of mass and of individual atoms and s ubsequent Fourier analysis of the obtained time series. It is shown by way of a concrete example that, depending on the dimensions of the na nocrystallite, the calculated spectrum of intrinsic vibrations can con sist of one or more dominant harmonics. Correspondence of this method to the open resonator model and to calculations of longitudinal intrin sic vibrations of a rod in the theory of elasticity is demonstrated. ( C) 1997 American Institute of Physics.