Abstract
Dirac molecular orbital calculations (DSW-Xα) on the octahedral RuY 6I 12 2− and OsY 6I 12 2− 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 Y 6I 12 cage. The calculated charge distributions indicate that these clusters could be formulated as Ru −0.968Y 6 +0.458I 12 −0.315 and Os −1.028Y 6 +0.524I 12 −0.343, respectively.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
