Exploration of molybdenum oxide precursors: a theoretical study of MoO (x = 1-10) clusters

Transition metal oxides are essential in the synthesis of 2D transition metal-based materials. This study focuses on molybdenum oxide clusters (MoO, where x = 1, 2, …, 10) to investigate their stability in varying chemical environments. By integrating density functional theory and a particle swarm optimization algorithm, we evaluated 2133 unique MoO cluster structures, identifying 211 most stable isomers, and constructed a comprehensive database of stable configurations. Notably, monocyclic ring-shaped structures with an oxygen-to-molybdenum ratio of 3 : 1 were found to be stable across a wide range of chemical potentials. Our findings elucidate the stability trends and structural evolution mechanisms of MoO clusters, enhancing the understanding of molybdenum oxide precursors. This research provides valuable insights into the controlled synthesis of high-quality 2D transition metal-based materials and sheds light on other transition metal oxide precursors.