A Dirac molecular orbital study for encapsulated heavy transition metals within ytrium cluster iodides

Dirac molecular orbital calculations (DSW-Xα) on the octahedral RuY6I122− and OsY6I122− clusters are reported. The calculated valence relativistic density of states clearly indicates that spin-orbit interaction is strongly acting on each constituent atom of both clusters, thus broadening the cluster valence bands. The interstitial Ru and Os atoms acquire and provide electrons and orbitals for bonding interactions with the cubooctahedral Y6I12 cage. The calculated charge distributions indicate that these clusters could be formulated as Ru−0.968Y6+0.458I12−0.315 and Os−1.028Y6+0.524I12−0.343, respectively.