Theoretical study on the photoabsorption of (M = V, Nb and Ta)

The valence photoabsorption spectra of the series of the monoanionic closed shell icosahedral clusters M Au 12 - with M = V, Nb and Ta have been calculated with the time-dependent density functional theory (TDDFT), employing the zero-order regular approximation (ZORA) at both scalar relativistic and spin–orbit coupling levels. The calculated photoabsorption spectra show interesting variations according to the nature of the encapsulated metal atom. Spin–orbit coupling plays an important role in these systems. The comparison with the neutral isoelectronic clusters WAu12 and MoAu12 suggests a curious relationship along the diagonal of the periodic table.