Ca impurity in small mixed $^4$He-$^3$He clusters
Abstract
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 He-He 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 clusters, and to become fully solvated for He clusters. We have calculated the absorption spectrum of Ca around the transition and have found that it is blue-shifted from that of the free-atom transition by an amount that depends on the size and composition of the cluster.
Cite
@article{arxiv.0910.2644,
title = {Ca impurity in small mixed $^4$He-$^3$He clusters},
author = {R. Guardiola and J. Navarro and D. Mateo and M. Barranco},
journal= {arXiv preprint arXiv:0910.2644},
year = {2010}
}
Comments
24 pages, 11 figures. Accepted on Journal of Chemical Physics