Communications: The structure of Rh_8~+ in the gas phase

摘要

multiple photon dissociation spectroscopy and density functional theory (DFT) calculations. Theenergetic ordering of the different structural motifs is found to depend sensitively on the choice ofpure or hybrid exchange functionals. Comparison of experimental and calculated spectra suggeststhe cluster to have a close-packed, bicapped octahedral structure, in contrast to recent predictions ofa cubic structure for the neutral cluster. Our findings demonstrate the importance of including someexact exchange contributions in the DFT calculations, via hybrid functionals, when applied torhodium clusters, and cast doubt on the application of pure functionals for late transition metalclusters in general.