Role of Dispersion Interactions in Endohedral TM@(ZnS)₁₂ Structures.

ABSTRACT: II-VI semiconducting materials are gaining attention due to their optoelectronic properties. Moreover, the addition of transition metals, TMs, might give them magnetic properties. The location and distance of the TM are crucial in determining such magnetic properties. In this work, we focus on small hollow (ZnS)₁₂ nanoclusters doped with TMs. Because (ZnS)₁₂ is a cage-like spheroid, the cavity inside the structure allows for the design of endohedral compounds resembling those of C₆₀. Previous studies theoretically predicted that the first-row TM(ZnS)₁₂ endohedral compounds were thermodynamically unstable compared to the surface compounds, where the TM atom is located at the surface of the cluster. The transition states connecting both structure f

SUBMITTER: Jimenez-Izal E 

PROVIDER: S-EPMC8246693 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature