Magic cluster sizes of cationic and anionic sodium chloride clusters explained by statistical modeling of the complete phase space.

ABSTRACT: As one of the main components of sea salt aerosols, sodium chloride is involved in numerous atmospheric processes. Gas-phase clusters are ideal models to study fundamental physical and chemical properties of sodium chloride, which are significantly affected by the cluster size. Of particular interest are magic cluster sizes, which exhibit high intensities in mass spectra. In order to understand the origin of these magic cluster sizes, quantum chemical calculations at the CCSD(T)//DFT level are performed, yielding structures and binding energies of neutral (NaCl)_x, anionic (NaCl)_xCl^- and cationic (NaCl)_xNa⁺ clusters up to x = 8. Our calculations show that the clusters can easily isomerize, enabling dissociati

SUBMITTER: Hartmann JC 

PROVIDER: S-EPMC10989714 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature