Authors: Monisha Rastogi, Christian Leidlmair, Lukas An der Lan, Josu Ortiz de Zárate, Ricardo Pérez de Tudela, Massimiliano Bartolomei, Marta I. Hernández, José Campos-Martínez, Tomás González-Lezana, Javier Hernández-Rojas, José Bretón, Paul Scheiera and Michael Gatchell.

Contribution: Article

Journal: Phys. Chem. Chem. Phys.

Publication date: 28 25569-25576 (2018)

DOI: 10.1039/C8CP04522D


We report on a combined experimental and theoretical study of Li+ ions solvated by up to 50 He atoms. The experiments show clear enhanced abundances associated with HenLi+ clusters where n = 2, 6, 8, and 14. We find that classical methods, e.g. basin-hopping (BH), give results that qualitatively agree with quantum mechanical methods such as path integral Monte Carlo, diffusion Monte Carlo and quantum free energy, regarding both energies and the solvation structures that are formed. The theory identifies particularly stable structures for n = 4, 6 and 8 which line up with some of the most abundant features in the experiments.