Non-covalent Interactions and Charge Transfer between Propene and Neutral Yttrium-Doped and Pure Gold Clusters.

ABSTRACT: The dopant and size-dependent propene adsorption on neutral gold (Au_n ) and yttrium-doped gold (Au_n-1 Y) clusters in the n=5-15 size range are investigated, combining mass spectrometry and gas phase reactions in a low-pressure collision cell and density functional theory calculations. The adsorption energies, extracted from the experimental data using an RRKM analysis, show a similar size dependence as the quantum chemical results and are in the range of ≈0.6-1.2 eV. Yttrium doping significantly alters the propene adsorption energies for n=5, 12 and 13. Chemical bonding and energy decomposition analysis showed that there is no covalent bond between the cluster and propene, and that charge transfer and other non-covalent interactions are dominant. The natural charges,

SUBMITTER: Barabas J 

PROVIDER: S-EPMC6916555 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature