Effect of spin ordering on structure and structural transitions in the (MnS)6 magic cluster

Abstract

Many manganese-based magnetic materials exhibit exciting technologically important properties (e.g. colossal magnetoresistance, giant magnetocaloric effect) but, as yet, relatively little is known at the nanoscale. Recently, manganese sulfide clusters were produced in a laser ablation experiment, revealing sizes with special stability, i.e. magic clusters. Here, we use density functional calculations to investigate the (MnS)6 magic cluster. Specifically, the interplay between magnetism, structure and energetic stability in nine low lying minima (MnS)6 structures is investigated and rationalized. We further calculate the energetic barriers for interconversion between the two lowest lying (MnS)6 isomers and discuss their possible relevance to premelting cluster dynamics.