Abstract
A new method for calculating the vibrational spectrum of nanoparticles is proposed. The method is based on a molecular-dynamics simulation of the oscillations of the center of mass and of individual atoms and subsequent Fourier analysis of the obtained time series. It is shown by way of a concrete example that, depending on the dimensions of the nanocrystallite, the calculated spectrum of intrinsic vibrations can consist of one or more dominant harmonics. Correspondence of this method to the open resonator model and to calculations of longitudinal intrinsic vibrations of a rod in the theory of elasticity is demonstrated.
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Fiz. Tverd. Tela (St. Petersburg) 39, 2062–2064 (November 1997)
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Pokropivnyi, A.V., Krasnikov, Y.G. & Pokropivnyi, V.V. Computer calculation of the vibrational spectrum of nanoparticles. Phys. Solid State 39, 1843–1845 (1997). https://doi.org/10.1134/1.1130186
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DOI: https://doi.org/10.1134/1.1130186