Anirudh Krishnadas

Stability of Some Ternary 13-Atom Icosahedral Clusters Assessed with Geometric, Electronic, and Thermodynamic Criteria

Superatoms are clusters with physical or chemical properties that bear certain similarities to atoms. We calculated equilibrium geometries and properties using spin-polarized density functional theory (DFT) within the generalized gradient approximation (PBE). We also performed Ab Initio Molecular Dynamics (AIMD) simula...