TITLE

Structural transitions in benzene–argon clusters: Size and temperature effects

AUTHOR(S)
Schmidt, Martin; Le Calvé, Jacques; Mons, Michel
PUB. DATE
April 1993
SOURCE
Journal of Chemical Physics;4/15/1993, Vol. 98 Issue 8, p6102
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The resonant two-photon ionization spectra of the first benzene–Arn (n≤8) clusters are interpreted in the light of a model calculation, including local energy minima determinations and Monte Carlo simulations. Based on spectral shift information, two types of structures are distinguished: the argon cluster either only solvates one side of the substrate molecule or covers simultaneously both sides. The ‘‘wettest’’ structures are assigned to sandwich-type forms for n≤4 and to clamshell-type forms beyond. Such a 2D–3D transition in the n=5–8 size range is shown to be specific to small substrate size. In the one-sided forms, the argon cluster geometry is strongly influenced by the presence of the Bz molecule since it adopts a quasiplanar geometry, more or less tightly bound to the substrate depending on its size: the small argon clusters exhibit two types of complexation sites (c and s forms) which are simultaneously visited (surface decoupling) even at low temperature (∼7 K). As the size increases, the c form becomes prevalent and the surface decoupling becomes inhibited. At n=8 a 2D–3D transition is observed: beyond the n=7 species, characterized by a caplike close-packed structure, the one-sided conformers disappear in favor of bridged forms. Additional results on the ionization behavior of the one-sided species show regular variation of the ionization potential with the cluster size.
ACCESSION #
7626220

 

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