Abstract
An icosahedron-based template has been proposed and applied to produce a series of initial icosahedral Aun (n=32, 42, 72, 92, and 122) cages. Relativistic density functional theory calculations have subsequently been performed on these structures. The results show that two new, large cages for Au92 and Au122 have good stability, and that the optimized cages with Ih symmetry are quasi-icosahedron and low-lying in energy. Moreover, the HOMO–LUMO gaps of the Au92 and Au122 cages are very small, suggesting strong metallicity. Analyses of the electronic orbitals show sp–d hybridization in the Au92 and Au122 cages.
Sign-in/Register to access full text options 
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.
