Adsorption of Helium on Small Cationic PAHs: Influence of Hydrocarbon Structure on the Microsolvation Pattern.

ABSTRACT: The adsorption of up to ∼100 helium atoms on cations of the planar polycyclic aromatic hydrocarbons (PAHs) anthracene, phenanthrene, fluoranthene, and pyrene was studied by combining helium nanodroplet mass spectrometry with classical and quantum computational methods. Recorded time-of-flight mass spectra reveal a unique set of structural features in the ion abundance as a function of the number of attached helium atoms for each of the investigated PAHs. Path-integral molecular dynamics simulations were used with a polarizable potential to determine the underlying adsorption patterns of helium around the studied PAH cations and in good general agreement with the experimental data. The calculated structures of the helium-PAH complexes indicate that the arrangement of adsorbed helium atoms i

SUBMITTER: Schiller A 

PROVIDER: S-EPMC8450901 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature