Publication: Solvation of K+ in helium droplets
Program
KU-Authors
KU Authors
Co-Authors
Yıldırım, Erol
Yurtsever, Mine
Bodo, Enrico
Gianturco, Franco A.
Advisor
Publication Date
Language
English
Journal Title
Journal ISSN
Volume Title
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 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.
Source:
European Physical Journal D
Publisher:
Springer
Keywords:
Subject
Optics, Physics, Atom, Atomic structure, Molecules, Molecular dynamics, Chemistry