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Molybdenum clusters, characterised by their unique structure and intriguingcatalytic properties, have gained significant attention in recent years. Inseveral existing studies density functional theory (DFT) methods have been usedto find the lowest energy Mo clusters and explore their electronic and magneticstructure. In all cases, with the exception of a single recent study, where agenetic algorithm was employed, initial geometries of the clusters, prior togeometry optimisation, were chosen using heuristic approaches based on symmetryconsiderations and known structures. DFT calculations were performed usingdifferent types of pseudopotentials, from hard to soft, and different types ofbasis sets. However, no comprehensive study has yet been done in which a DFTmethod with the best control on its precision would be complemented by areliable global minimum search method to find the lowest energy Mo clusters. Inthis work, we employ a combination of a plane wave-based DFT method and\emph{ab initio} random structure searching (AIRSS) technique to find thelowest energy clusters of up to 10 Mo atoms. In each case, the search has beenperformed for clusters with different spin multiplicities, which enabled us toexplore their magnetic structure. The results are compared for both hard andsoft pseudopotentials stressing the importance of treating more electronsexplicitly, in agreement with some of the previous studies. For most of thelow-energy magnetic structures found, we investigate the distribution of theirspin densities, and for all low energy clusters, we confirm their stability bycalculating their phonon structure. Finally, free energies of the Mo clusters,within the quasi-harmonic approximation, are also calculated and discussed.

A comprehensive exploration of structural and electronic properties of Molybdenum clusters