@Article{Mateo_etal2013,
author="Mateo, D.
and Pi, M.
and Navarro, J.
and Toennies, J. P.",
title="A density functional study of the structure of small OCS@He-3(N) clusters",
journal="Journal of Chemical Physics",
year="2013",
publisher="Amer Inst Physics",
volume="138",
number="4",
pages="044321--8pp",
abstract="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.",
optnote="WOS:000314725900038",
optnote="exported from refbase (https://references.ific.uv.es/refbase/show.php?record=1337), last updated on Fri, 15 Mar 2013 12:10:11 +0000",
issn="0021-9606",
doi="10.1063/1.4788828",
opturl="https://doi.org/10.1063/1.4788828",
language="English"
}