Characterization of the Effects of Ligands on Bonding and σ-Aromaticity of Small Pt Nanoclusters

[Image: see text] Nanoclusters, particularly gold nanoclusters, have attracted the attention of researchers due to their potential applications in the medicine and energy fields. Other noble-metal nanoclusters, including Pt, have also been studied, but in lesser detail. Pt is known for its excellent catalytic properties and is a promising candidate for applications in catalysis and biomedicine. In this study, we used density functional theory to elucidate the molecular and electronic structures of small phosphine-ligated Pt nanoclusters. This study is directed at identifying highly stable platinum clusters. Our results show that phosphine-ligated platinum nanoclusters with σ-aromaticity have high stability. In addition, we were able to predict the most stable clusters using an electron counting equation.