Abstract
Using density functional theory calculations we have investigated the geometries and electronic structures of a series of neutral alkaline earth auride clusters with chemical formula Au 4 M, with M = Mg, Ca, Sr, and Ba. These clusters are formally made of an Au 4 2- unit and a doubly-charged M 2+ cation. Of the three geometries investigated herein, namely planar, square-pyramidal, and lantern-type geometry, the planar structure is the most energetically favored. Because all structures are characterized by positive vibrational frequencies, these clusters represent local minima on the corresponding potential energy hypersurface.
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.
