Ring Structures of Metal Atom Doped C₉, C₁₁, and C₁₃ Clusters from Ab Initio Calculations-The Finding of a Gd@C₁₃ Magnetic Superatom Ring.

ABSTRACT: Pure C₉ clusters have a linear chain structure. However, here, we report using ab initio calculations the transformation of a chain into a cyclic ring structure with the capping of Ca, Sr, and Ba atoms. Further calculations on neutral and charged clusters doped with Sc, Y, and La atoms show stabilization of a cation C₉ isoelectronic cyclic ring capped with the metal (M) atom, but anion clusters doped with these trivalent atoms form a C₁₀ like MC₉ ring, which deforms to a necklace structure. Both the ring structures correspond to electronic shell closing with 20 delocalized valence electrons in a disk jellium model and have a large highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap. Calculations of IR and Raman

SUBMITTER: Kumar V 

PROVIDER: S-EPMC11308475 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature