Structural identification of metcars

The ground-state structure of the metcar Ti8C12 is investigated using first-principles computer simulations. Comparison with recent experimental data on the vibrational spectrum of gas phase Ti8C12 allows one to identify the geometrical structure of the clusters studied in the experiment. The present combination of predictive first-principles computer simulations and detailed experimental measurements of the vibrational spectra of clusters offers the first viable tool for structural identification of cluster shapes.