Cluster size distributions, electronic characteristics and geometric structures of mixed cationic clusters of cesium and sulfur hexafluoride doped in helium

Mass Spectrometry has emerged as a valuable technique for investigating molecular cluster charac-teristics, including size distributions, compositions, stabilities and reactivity. In this study, we presenta mass spectrometric analysis of cesiumCsmixed with sulfur hexafluorideSF6clusters, denoted as[Cs]n[SF6]m+, encapsulated within helium nanodroplets HNDs. Our analysis involved precise eval-uation of mass spectra and calculating ion abundances taking into account the isotope patternsof ions. Additionally, we examined geometrical structures and stabilities of these molecules alongwith their corresponding highest occupied molecular orbital (HOMO)-lowest unoccupied molecularorbital (LUMO) energy gaps. This finding sheds light on the fundamental properties and behaviourof mixed molecular clusters, offering insights into their potential applications and interactions.