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Ca impurity in small mixed 4He–3He clusters

J. Chem. Phys. 131, 174110 (2009); doi:10.1063/1.3258273

Published 4 November 2009

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R. Guardiola,1 J. Navarro,1 D. Mateo,2 and M. Barranco2
1IFIC (CSIC-Universidad de Valencia), Apartado Postal 22085, E-46.071 Valencia, Spain
2Departament E.C.M., Facultat de Física and IN2UB, Universitat de Barcelona, Diagonal 647, E-08028 Barcelona, Spain
The 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 4He–3He 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 4He clusters, and to become fully solvated for 3He clusters. We have calculated the absorption spectrum of Ca around the 4s4p<--4s2 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. ©2009 American Institute of Physics
History: Received 21 September 2009; accepted 14 October 2009; published 4 November 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/174110/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.40.Cg
    Electronic and magnetic properties of atomic and molecular clusters
  • 36.40.Mr
    Spectroscopy and geometrical structure of atomic and molecular clusters
  • 67.60.-g
    Mixtures of 3He and 4He
  • YEAR: 2009

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

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