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.
Solvation of K+ in helium droplets / E., Yurtsever; E., Yildirim; M., Yurtsever; Bodo, Enrico; Gianturco, Francesco Antonio. - In: THE EUROPEAN PHYSICAL JOURNAL. D, ATOMIC, MOLECULAR AND OPTICAL PHYSICS. - ISSN 1434-6060. - 43:1-3(2007), pp. 105-108. (Intervento presentato al convegno 13th International Symposium on Small Paticles and Inorganic Clusters tenutosi a Goteborg, SWEDEN nel JUL 23-28, 2006) [10.1140/epjd/e2007-00068-x].
Solvation of K+ in helium droplets
BODO, Enrico;GIANTURCO, Francesco Antonio
2007
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
