Abstract
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 WAu 12 and MoAu 12 suggests a curious relationship along the diagonal of the periodic table.
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.
