Abstract
This study employs high-level quantum chemical calculations to determine the global minimum structure of Au10 clusters definitively. Contrary to previous reports, coupled-cluster singles and doubles with perturbative triples [CCSD(T)] calculations with sizable quadruple-ζ basis sets incorporating the spin-orbit (SO) effect reveal that the planar 10.b structure is the true global minimum for Au10, not the three-dimensional 10.a structure. Two-component spin-orbit density functional theory calculations demonstrate that the SO effect is minimal for most Au10 isomers, except for the 10.f structure. A straightforward diagnostic tool is proposed for identifying Au cluster structures with strong spin-orbit coupling based on 6p orbital occupation. The calculated IR spectra based on Boltzmann averaging the six Au10 isomers show good agreement with recent experimental spectra although minor discrepancies are noted potentially due to interactions with Kr. The results suggest that the transition point to non-planar global minimum structures for Au clusters lies beyond Au10 but is nearby.
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.
