Ca impurity in small mixed He-4-He-3 clusters
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-4-He-3 interface. This is in agreement with previous studies, both experimental and theoretical, performed fo...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2009 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/20770 |
| Acceso en línea: | http://hdl.handle.net/10261/20770 |
| Access Level: | acceso abierto |
| Palabra clave: | Atomic clusters Calcium helium impurities impurity absorption spectra Monte Carlo methods quantum fluids |
| Sumario: | 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-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. |
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