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- W2331940904 endingPage "5970" @default.
- W2331940904 startingPage "5959" @default.
- W2331940904 abstract "The classical and quantum structures of cationic polycyclic aromatic hydrocarbon molecules (benzene, pyrene, coronene, and circumcoronene) coated by helium atoms have been theoretically investigated using a variety of computational methods. Classical shell filling, as determined from global optimization, is generally found to proceed by epitaxial additions on the graphitic surfaces before peripheral closure. From the quantum mechanical perspective provided by path-integral molecular dynamics simulations, vibrational delocalization is found to generally decrease the size of this first solvation shell, but also to give rise to a variety of situations in which the helium atoms are more or less localized depending on their environment, with strong finite size effects depending both on the hydrocarbon cation and the number of coating helium atoms. While the graphitic planes tend to bind helium sufficiently to give rise to snowball precursors, the peripheral regions are less dense and more delocalized, not as liquid as the outer layers but within an intermediate slushy character." @default.
- W2331940904 created "2016-06-24" @default.
- W2331940904 creator A5018066763 @default.
- W2331940904 date "2014-12-22" @default.
- W2331940904 modified "2023-09-25" @default.
- W2331940904 title "Coating Polycyclic Aromatic Hydrocarbon Cations with Helium Clusters: Snowballs and Slush" @default.
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- W2331940904 doi "https://doi.org/10.1021/jp510799h" @default.
- W2331940904 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25482143" @default.
- W2331940904 hasPublicationYear "2014" @default.
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