TY  - JOUR
AU  - Mateo, D.
AU  - Pi, M.
AU  - Navarro, J.
AU  - Toennies, J. P.
PY  - 2013
DA  - 2013//
TI  - A density functional study of the structure of small OCS@He-3(N) clusters
T2  - J. Chem. Phys.
JO  - Journal of Chemical Physics
SP  - 044321
EP  - 8pp
VL  - 138
IS  - 4
PB  - Amer Inst Physics
AB  - 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.
SN  - 0021-9606
UR  - https://doi.org/10.1063/1.4788828
DO  - 10.1063/1.4788828
LA  - English
N1  - WOS:000314725900038
ID  - Mateo_etal2013
ER  -