Abstract
Using CALYPSO code to search the global minima followed by density functional theory (DFT) calculations, a theoretical investigation of structures and electronic properties of beryllium-doped magnesium clusters is carried out. It can be found that the BeMgn clusters possess tetrahedron-based structures at n = 3–7 and the tower-like-based structures at n = 8–12. According to the stability calculations, BeMg9 cluster with fascinating tower type geometry is found to have the strongest relative stability and can be consider as the most stable cluster. The chemical bond analysis of BeMg9 cluster including MOs, LOL and AdNDP shows that its relative high stability is originated from the interactions between the beryllium atom and Mg9 host as well as Mg-Mg and Be-Mg σ-bonds. Finally, the IR and Raman spectra of BeMg9 cluster are further analyzed. We believe that this research will definitely enrich the database of geometrical structures of alkaline earth metal-doped magnesium clusters and will stimulate future synthesis of magnesium-based nanomaterials.
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.
