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Author Pi, M.; Barranco, M.; Navarro, J.; Ancilotto, F. doi  openurl
  Title Nucleation and cavitation in parahydrogen Type Journal Article
  Year 2012 Publication Chemical Physics Abbreviated Journal Chem. Phys.  
  Volume (down) 399 Issue Pages 213-217  
  Keywords Nucleation; Cavitation; Metastable phases; Liquid parahydrogen  
  Abstract We have used a density functional approach to investigate thermal homogeneous nucleation and cavitation in parahydrogen. The effect of electrons as seeds of heterogeneous cavitation in liquid parahydrogen is also discussed within the capillary model.  
  Address [Pi, Marti; Barranco, Manuel] Univ Barcelona, Fac Fis, Dept ECM, E-08028 Barcelona, Spain, Email: marti@ecm.ub.es  
  Corporate Author Thesis  
  Publisher Elsevier Science Bv Place of Publication Editor  
  Language English Summary Language Original Title  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0301-0104 ISBN Medium  
  Area Expedition Conference  
  Notes WOS:000304196100027 Approved no  
  Is ISI yes International Collaboration yes  
  Call Number IFIC @ pastor @ Serial 1039  
Permanent link to this record
 

 
Author Ancilotto, F.; Barranco, M.; Navarro, J.; Pi, M. doi  openurl
  Title A Density Functional Approach to Para-hydrogen at Zero Temperature Type Journal Article
  Year 2016 Publication Journal of Low Temperature Physics Abbreviated Journal J. Low Temp. Phys.  
  Volume (down) 185 Issue 1-2 Pages 26-38  
  Keywords Solid and liquid bulk para-hydrogen; Small para-hydrogen clusters; Density functional theory  
  Abstract We have developed a density functional (DF) built so as to reproduce either the metastable liquid or the solid equation of state of bulk para-hydrogen, as derived from quantum Monte Carlo zero temperature calculations. As an application, we have used it to study the structure and energetics of small para-hydrogen clusters made of up to molecules. We compare our results for liquid clusters with diffusion Monte Carlo (DMC) calculations and find a fair agreement between them. In particular, the transition found within DMC between hollow-core structures for small N values and center-filled structures at higher N values is reproduced. The present DF approach yields results for (pH) clusters indicating that for small N values a liquid-like character of the clusters prevails, while solid-like clusters are instead energetically favored for .  
  Address [Ancilotto, Francesco] Dipartimento Fis & Astron Galileo Galilei, Padua, Italy, Email: manuel@ecm.ub.edu  
  Corporate Author Thesis  
  Publisher Springer/Plenum Publishers Place of Publication Editor  
  Language English Summary Language Original Title  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-2291 ISBN Medium  
  Area Expedition Conference  
  Notes WOS:000382142000003 Approved no  
  Is ISI yes International Collaboration yes  
  Call Number IFIC @ pastor @ Serial 2814  
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Author Leal, A.; Mateo, D.; Pi, M.; Barranco, M.; Navarro, J. doi  openurl
  Title The structure of mixed He-3-He-4 droplets doped with OCS: A density functional approach Type Journal Article
  Year 2013 Publication Journal of Chemical Physics Abbreviated Journal J. Chem. Phys.  
  Volume (down) 139 Issue 17 Pages 174308 - 6pp  
  Keywords  
  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.  
  Address [Leal, Antonio; Mateo, David; Pi, Marti; Barranco, Manuel] Univ Barcelona, Fac Fis, Dept ECM, E-08028 Barcelona, Spain  
  Corporate Author Thesis  
  Publisher Amer Inst Physics Place of Publication Editor  
  Language English Summary Language Original Title  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9606 ISBN Medium  
  Area Expedition Conference  
  Notes WOS:000326922300022 Approved no  
  Is ISI yes International Collaboration no  
  Call Number IFIC @ pastor @ Serial 1658  
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Author Mateo, D.; Pi, M.; Navarro, J.; Toennies, J.P. doi  openurl
  Title A density functional study of the structure of small OCS@He-3(N) clusters Type Journal Article
  Year 2013 Publication Journal of Chemical Physics Abbreviated Journal J. Chem. Phys.  
  Volume (down) 138 Issue 4 Pages 044321 - 8pp  
  Keywords  
  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.  
  Address [Mateo, David; Pi, Marti] Univ Barcelona, Fac Fis, Dept ECM, E-08028 Barcelona, Spain  
  Corporate Author Thesis  
  Publisher Amer Inst Physics Place of Publication Editor  
  Language English Summary Language Original Title  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9606 ISBN Medium  
  Area Expedition Conference  
  Notes WOS:000314725900038 Approved no  
  Is ISI yes International Collaboration yes  
  Call Number IFIC @ pastor @ Serial 1337  
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Author Navarro, J.; Ancilotto, F.; Barranco, M.; Pi, M. url  doi
openurl 
  Title Toward a Density Functional Description of Liquid pH(2) Type Journal Article
  Year 2011 Publication Journal of Physical Chemistry A Abbreviated Journal J. Phys. Chem. A  
  Volume (down) 115 Issue 25 Pages 6910-6917  
  Keywords  
  Abstract A finite-temperature density functional approach to describe the properties of parahydrogen in the liquid vapor coexistence region is presented. The first proposed functional is zero-range, where the density-gradient term is adjusted so as to reproduce the surface tension of the liquid vapor interface at low temperature. The second functional is finite-range and, while it is fitted to reproduce bulk pH(2) properties only, it is shown to yield surface properties in good agreement with experiments. These functionals are used to study the surface thickness of the liquid vapor interface, the wetting transition of parahydrogen on a planar Rb model surface, and homogeneous cavitation in bulk liquid pH(2).  
  Address [Navarro, J.] CSIC, IFIC, Valencia 46071, Spain, Email: manuel@ecm.ub.es  
  Corporate Author Thesis  
  Publisher Amer Chemical Soc Place of Publication Editor  
  Language English Summary Language Original Title  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1089-5639 ISBN Medium  
  Area Expedition Conference  
  Notes ISI:000291895500021 Approved no  
  Is ISI yes International Collaboration yes  
  Call Number IFIC @ elepoucu @ Serial 670  
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