Vibrational density of states of silicon nanoparticles

Abstract

The vibrational density of states of silicon nanoparticles in the range from 2.3 to 10.3 nm is studied with the help of molecular-dynamics simulations. From these simulations the vibrational density of states and frequencies of bulklike vibrational modes at high-symmetry points of the Brillouin zone have been derived. The results show an increase of the density of states at low frequencies and a transfer of modes from the high-frequency end of the spectrum to the intermediate range. At the same time the peak of transverse optical modes is shifted to higher frequencies. These observations are in line with previous simulation studies of metallic nanoparticles and they provide an explanation for a previously observed discrepancy between experimental and theoretical data [C. Meier, S. Lu ̈ttjohann, V. G. Kravets, H. Nienhaus, A. Lorke, and H. Wiggers, Physica E 32, 155 (2006).].