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  • PACS. 36.40.Ei Phase transitions in clusters- 82.30.Qt Isomerization and rearrangement- 05.20.Gg Classical ensemble theory  (1)
  • PACS: 36.40.Mr Spectroscopy and geometrical structure of clusters  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Structure of nitrogen molecular clusters (N2)n with 13≤n≤55 (1999)
    Springer
    The European physical journal 9 (1999), S. 189-193 
    Details
    ISSN: 1434-6079
    Keywords: PACS: 36.40.Mr Spectroscopy and geometrical structure of clusters
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract. We investigate the structural properties of nitrogen molecular clusters (N2) n using classical Monte Carlo simulations and optimization methods. As is the case for argon clusters, we find polyicosahedral (anti-Mackay) geometries above 13 molecules, and multilayer icosahedra with uncomplete outer shell (Mackay) geometries below 55 molecules. The crossover point between these two kinds of structures is located near 42 molecules, whereas it is at only 31 for argon. With a simple three-body (Axilrod–Teller) potential added to the standard Lennard–Jones model, we interpret this difference as the result of the strong anisotropy of the molecular potential.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s100530050424
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  • 2
    Electronic Resource
    Electronic Resource
    Monte-Carlo simulations of rotating clusters (1998)
    Springer
    The European physical journal 3 (1998), S. 229-236 
    Details
    ISSN: 1434-6079
    Keywords: PACS. 36.40.Ei Phase transitions in clusters- 82.30.Qt Isomerization and rearrangement- 05.20.Gg Classical ensemble theory
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract: A new scheme for estimating densities of states at non zero angular momentum is proposed, using the Monte-Carlo (MC) and multiple histogram methods. It is based on a rigorous expression of the classical density of states for a rotating system. Two features appear: the centrifugal energy ( angular momentum and I the instantaneous inertia tensor in the center of mass reference frame) is added to the potential energy and the configurational densities of states is weighted by . Comparing the MC results for the 13-atom Lennard-Jones cluster and a calculation based on molecular dynamics (MD) shows that this weight is important if the rotation induces a structural change at a finite temperature. The MC algorithm proves to be much more efficient than MD, even at finite .
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s100530050170
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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