First-row transition metal doped germanium clusters Ge₁₆M: some remarkable superhalogens.

ABSTRACT: A theoretical study of geometric and electronic structures, stability and magnetic properties of both neutral and anionic Ge₁₆M^0/- clusters with M being a first-row 3d transition metal atom, is performed using quantum chemical approaches. Both the isoelectronic Ge₁₆Sc^- anion and neutral Ge₁₆Ti that have a perfect Frank-Kasper tetrahedral T _d shape and an electron shell filled with 68 valence electrons, emerge as magic clusters with an enhanced thermodynamic stability. The latter can be rationalized by the simple Jellium model. Geometric distortions from the Frank-Kasper tetrahedron of Ge₁₆M having more or less than 68 valence electrons can be understood by a Jahn-Teller effect. Remarkably, DFT calculations

SUBMITTER: Nguyen HT 

PROVIDER: S-EPMC9068264 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature