A Computational Exploration of Exohedrally Transition Metal Doped Si94- Superatom Based Magnetic MSi9M' Clusters (M, M' = Sc(II) to Cu(II)).

Abstract

Nanosized clusters are drawing immense attention of the scientific community due to their size and composition dependent tunability of physical and chemical properties. Silicon nanoclusters are especially important because of their abundance and ample utility in the domains of electronics and semiconductor industry. Zintl phases of Si offer an excellent opportunity in the domain of nanocluster research owing to their superior stability and multifarious possibilities of tunability of electronic properties through doping with other elements. Doping silicon clusters with transition elements is a prevalent strategy to induce magnetic properties in such clusters. Although doping silicon clusters with single transition metal atoms can induce significant magnetism in nanoclusters, the dominant covalent interaction between silicon and the transition metal causes the magnetic moment to quench. The rational strategy of inducing a sustainable magnetic moment can be to introduce ferromagnetic interaction between two sites carrying nonvanishing magnetic moments. In the present work, such a possibility is explored in terms of the stability of the clusters and corresponding magnetic exchange coupling in them. The Si94-superatomic cluster is doped with two transition metal atoms exohedrally and the neutral clusters designed thereby are investigated computationally if they reduce or reinforce the high stability of the superatom and substantiate the possibility of obtaining nanosized magnetic units as building blocks of tunable materials for various applications.