Chair like NiAu6: Clusters assemblies and CO oxidation study by ab initio methods

- Chair like conformation of NiAu6.
- Stability of chair probed by frequency analysis, minimum energy path, MD simulations.
- Cluster assembly based on MAu6 (M = Ni, Pd, and Pt) building blocks.
- Potential for catalyze CO oxidation by cluster assemblies of MAu6.