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Ca impurity in small mixed He-4-He-3 clusters

AutorGuardiola, Rafael; Navarro Faus, Jesús ; Mateo, David; Barranco, M.
Palabras claveatomic clusters
impurity absorption spectra
Monte Carlo methods
quantum fluids
Fecha de publicación4-nov-2009
EditorAmerican Institute of Physics
CitaciónJournal of Chemical Physics 131 (17): 174110 (2009)
ResumenThe structure of small mixed helium clusters doped with one calcium atom has been determined within the diffusion Monte Carlo framework. The results show that the calcium atom sits at the He-4-He-3 interface. This is in agreement with previous studies, both experimental and theoretical, performed for large clusters. A comparison between the results obtained for the largest cluster we have considered for each isotope shows a clear tendency of the Ca atom to reside in a deep dimple at the surface of the cluster for He-4 clusters, and to become fully solvated for He-3 clusters. We have calculated the absorption spectrum of Ca around the 4s4p <- 4s(2) transition and have found that it is blueshifted from that of the free-atom transition by an amount that depends on the size and composition of the cluster.
Versión del editorhttp://dx.doi.org/10.1063/1.3258273
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