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Path integral Monte Carlo calculations of calcium‐doped 4 He clusters
Author(s) -
RodríguezCantano Rocío,
GonzálezLezana Tomás,
Villarreal Pablo,
LópezDurán David,
Gianturco Franco A.,
DelgadoBarrio Gerardo
Publication year - 2014
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24622
Subject(s) - path integral monte carlo , monte carlo method , atomic physics , helium , cluster (spacecraft) , atom (system on chip) , chemistry , dimple , energetics , quantum monte carlo , molecular physics , physics , thermodynamics , materials science , statistics , mathematics , computer science , embedded system , metallurgy , programming language
The energetics and structures of He N Ca clusters have been studied by means of path integral Monte Carlo calculations. Sizes ranging between N = 10 and 40 helium atoms were considered at T = 1, 1.5, and 2 K. Radial and angular distributions have been analyzed in detail to investigate the geometry of the bound systems. The comparison of the results obtained with two current He–Ca interactions (Kleinekathöfer, Chem. Phys. Lett. 2000, 324, 40, and Lovallo and Klobukowski J. Chem. Phys. 2004, 120, 246) reveals substantial differences regarding the precise location of the Ca impurity with respect to the helium droplet. Whereas the use of the first potential yields a doped cluster in which the Ca atom is solvated inside a helium cage, predictions with the much weaker HeCa potential by Lovallo and Klobukowski correspond to the formation of a dimple at the surface of the outer He atoms to host the Ca atom, a situation which is consistent with the experimental findings for the system. © 2014 Wiley Periodicals, Inc.