Can you determine nanoparticle size from lattice vibrations?

Molecular dynamics simulation was used to calculate breathing mode frequencies of polyhedral ceria nanoparticles and determine whether the frequency can be used as an indicator of nanoparticle size and shape. In particular, energy was added to ceria nanoparticles, 2.7 - 8 nm in size, to induce vibration. The frequencies of the breathing mode vibrations were calculated to range from 28 - 78 cm-1 and change as a function of particle size in accord with experiment.

This information is important with respect to analytical tools used to measure nanoparticle sizes and also nanomedicinal applications. Moreover, MD simulation can be used as a tool to help complement experiment in predicting structures that give rise to particular breathing mode vibrational frequencies.