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Leal, A., Mateo, D., Pi, M., Barranco, M., & Navarro, J. (2013). The structure of mixed He-3-He-4 droplets doped with OCS: A density functional approach. J. Chem. Phys., 139(17), 174308–6pp.
Abstract: We have investigated the structure and energetics of mixed He-3-He-4 droplets doped with a carbonyl sulfide molecule within a density functional approach considering a small but finite temperature of 0.1 K. The molecule is treated as an external field to which the helium droplet is attached. The energetics and appearance of these droplets are discussed for selected numbers of helium atoms, identifying the first magic numbers of the fermionic component.
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Mateo, D., Barranco, M., & Navarro, J. (2010). Elementary excitations in superfluid He-3-He-4 mixtures. Phys. Rev. B, 82(13), 134529–13pp.
Abstract: We have studied the dynamic structure function of superfluid He-3-He-4 mixtures at zero temperature as a function of pressure and He-3 concentration. Results obtained in the full random-phase approximation (RPA) plus density-functional theory and in a generalized Landau-Pomeranchuk approach are presented and compared with experiment. Analytic expressions for several sum rules of the dynamic structure functions have been determined, and have been used to obtain average energies of the collective excitations. In the RPA approach, the dispersion relation of the collective modes shows typical features of level repulsion between zero-soundlike and phonon-rotonlike excitations. The structure of the coupled RPA equations for the mixture leads in a natural way to the hybridization of the collective modes. The mixed He-3-He-4 dynamic structure function quenches the zero-soundlike mode before it crosses the phonon-roton branch, causing that the former mode only appears with enough strength after the crossing.
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Mateo, D., Pi, M., Navarro, J., & Toennies, J. P. (2013). A density functional study of the structure of small OCS@He-3(N) clusters. J. Chem. Phys., 138(4), 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.
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Navarro, J., Mateo, D., Barranco, M., & Sarsa, A. (2012). Mg impurity in helium droplets. J. Chem. Phys., 136(5), 054301–9pp.
Abstract: Within the diffusion Monte Carlo approach, we have determined the structure of isotopically pure and mixed helium droplets doped with one magnesium atom. For pure He-4 clusters, our results confirm those of Mella et al. [J. Chem. Phys. 123, 054328 (2005)1 that the impurity experiences a transition from a surface to a bulk location as the number of helium atoms in the droplet increases. Contrarily, for pure He-3 clusters Mg resides in the bulk of the droplet due to the smaller surface tension of this isotope. Results for mixed droplets are presented. We have also obtained the absorption spectrum of Mg around the 3s3p P-1(1) <- 3s(2) S-1(0) transition.
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