Helium aggregates doped with alkali dimer impurities: A finite temperature study of complexes

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• 作者：R. Rodrí ; guez-Cantano^a ; ^{rrcantano@iff.csic.es} ; D. L&oacute ; pez-Durá ; n^a ; R. Pé ; rez de Tudela^b ; T. Gonzá ; lez-Lezana^a ; G. Delgado-Barrio^a ; P. Villarreal^a ; F.A. Gianturco^c
• 关键词：Finite temperature ; Doped helium clusters ; Alkali impurity ; Path integral Monte Carlo ; Rubidium dimer
• 刊名：Computational and Theoretical Chemistry
• 出版年：2012
• 期刊代码：pc22_2210271X
• 类别：ch
• 出版时间：15 June, 2012
• 卷：990
• 期：Complete
• 页码：106-111
• 文件大小：524 K

摘要

A path integral Monte Carlo method has been used to study small complexes at low temperatures. We focus our investigation on the range 1 K 猢?#xA0;T 猢?#xA0;2 K for aggregates of different sizes containing between 10 and 40 helium atoms. The extremely weak He-Rb₂ interaction, with a shallower potential depth and a longer equilibrium bond length than in the case of the He-He interaction, favors the preference of the alkali molecular dopant to reside on the helium droplet surface. In spite of the slight perturbation introduced by the rubidium dimer, it serves like a glue for the helium host that, at a given temperature, would not exist as a pure aggregate without the presence of the dopant molecule. It is found that the stability of the clusters increases with the number of He atoms surrounding the Rb₂ dimer.