Mass spectra and theoretical modeling of Li+Nen, Li+Arn and Li+Krn clusters Original Research Article

The mass spectra of the Li+Xn (X=Ne, Ar, Kr) clusters have been recorded with a time-of-flight apparatus. In the mass spectra, the peaks that correspond to Li+X4 and Li+X6 indicate very stable clusters. Relatively high intensity, with respect to neighboring ones, is also observed for the clusters with 34 argon or krypton atoms. To unravel the geometries of these species, we perform Møller–Plesset perturbation theory of second order for the small size Li+Nen and Li+Arn clusters and molecular dynamics quenching minimization calculations for the larger Li+Arn complexes. Regular octahedral geometries are found for Li+X6, whereas for Li+Ar34 a closed packed geometry with an octahedral core is identified as the lowest minimum energy structure. The latter is further supported by MP2 calculations.