Attachment and Solvation of the H-Dopant: Structures of NenH-and ArnH-Clusters from Energy-Optimizing Calculations†

摘要: The structural properties and the energetics of clusters argon neon atoms containing atomic impurity H - , Ne n Ar with varying from 9 up to 25, are examined. same calculations also carried out for corresponding neutral homogeneous clusters, . results calculations, physical reliability present modeling interactions, similarities, as well differences, between anionic complexes discussed in some detail. emerging picture shows that dopant atom H- always locates itself outside moiety without significantly affecting overall geometry cluster, while on other hand, + 1 very similar structures which replaces one inner therefore becomes fully "solvated" within cluster.