Solvation of K+ in helium droplets

E. Yurtsever; E. Yildirim; M. Yurtsever; E. Bodo; F. A. Gianturco

doi:10.1140/epjd/e2007-00068-x

Solvation of K⁺ in helium droplets

E. Yurtsever^*, E. Yildirim, M. Yurtsever, E. Bodo, F. A. Gianturco

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Abstract

Solvation of K⁺ in helium droplets is studied by classical simulation methods. We have previously shown that additive potentials can be used to describe structures of helium droplets when an ionic species is present. Here, we present an accurate ab-initio potential for the K⁺ - He interaction. Global minima of KHe_n ⁺ for up to n=70 are searched for employing Basin Hopping Monte Carlo simulations with a random growth scheme. The extent of the solvation is analyzed. A clear formation of two shells with 15 and 23 atoms is detected.

Original language	English
Pages (from-to)	105-108
Number of pages	4
Journal	European Physical Journal D
Volume	43
Issue number	1-3
DOIs	https://doi.org/10.1140/epjd/e2007-00068-x
Publication status	Published - Jul 2007

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AU - Yurtsever, M.

AU - Bodo, E.

AU - Gianturco, F. A.

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N2 - Solvation of K+ in helium droplets is studied by classical simulation methods. We have previously shown that additive potentials can be used to describe structures of helium droplets when an ionic species is present. Here, we present an accurate ab-initio potential for the K+ - He interaction. Global minima of KHen + for up to n=70 are searched for employing Basin Hopping Monte Carlo simulations with a random growth scheme. The extent of the solvation is analyzed. A clear formation of two shells with 15 and 23 atoms is detected.

AB - Solvation of K+ in helium droplets is studied by classical simulation methods. We have previously shown that additive potentials can be used to describe structures of helium droplets when an ionic species is present. Here, we present an accurate ab-initio potential for the K+ - He interaction. Global minima of KHen + for up to n=70 are searched for employing Basin Hopping Monte Carlo simulations with a random growth scheme. The extent of the solvation is analyzed. A clear formation of two shells with 15 and 23 atoms is detected.

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Solvation of K⁺ in helium droplets

Abstract

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