%0 Journal Article
%T A density functional study of the structure of small OCS@He-3(N) clusters
%A Mateo, D.
%A Pi, M.
%A Navarro, J.
%A Toennies, J. P.
%J Journal of Chemical Physics
%D 2013
%V 138
%N 4
%I Amer Inst Physics
%@ 0021-9606
%G English
%F Mateo_etal2013
%O WOS:000314725900038
%O exported from refbase (https://references.ific.uv.es/refbase/show.php?record=1337), last updated on Fri, 15 Mar 2013 12:10:11 +0000
%X Kohn-Sham density functional calculations are reported for the structures of clusters consisting of a carbonyl sulfide (OCS) molecule with N = 1, 8, 18, and 40 attached He-3 atoms. The N = 1 cluster ground state is highly localized at the molecular waist (donut ring position), but for higher levels of excitation becomes increasingly delocalized. The first magic cluster with 8 atoms has a significant density at both ends of the molecule in addition to the donut ring. With N = 18 He-3 atoms the molecule is enclosed by a magic number closed shell. Another magic stable structure consisting of two nearly isotropically spherical closed shells is found at N = 40. A comparison with calculations for the same sized He-4 clusters show some important similarities, e. g., pile up at the donut ring position but altogether a more diffuse, less anisotropic structure. These results are discussed in the light of the recently analyzed infrared spectra measured in large pure He-3 droplets (N approximate to 1.2 x 10(4)) [B. Sartakov, J. P. Toennies, and A. F. Vilesov, J. Chem. Phys. 136, 134316 (2012)]. The moments of inertia of the 11 atom spherical shell structure, which is consistent with the experimental spectrum, lies between the predicted moments of inertia for N = 8 and N = 18 clusters. Overall the calculations reveal that the structures and energies of small doped He-3 are only slightly more diffuse and less energetic than the same He-4 clusters.
%R 10.1063/1.4788828
%U https://doi.org/10.1063/1.4788828
%P 044321-8pp