Microsolvation of K+ in xenon clusters: a three-body approximation and structural transition. (19th March 2017)

• Record Type: Journal Article
• Authors: Slama, Marwa; Issa, Khaled; Zbidi, Meriem; Ben El Hadj Rhouma, Mounir
• Is Part Of: Molecular physics. Volume 115:Number 6(2017)
• Page Start: 757
• Page End: 770
• Publication Date: 2017-03-19
• Subjects: Solvation -- K+Xen clusters -- mixed ICOS-CSA structures -- ab initio calculations; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2017.1284353
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: The structures and stabilities of K + Xe n ( n ≤ 54) clusters are theoretically studied using the potential model and unconstrained global optimisation. The potential energy of these systems is described in terms of pair-additive functions, with and V Xe–Xe representing the pair potential interactions, complemented by the three-body contributions. We show that the three-body contributions stabilise the bent or three-dimensional structures versus the linear or planar shapes for n < 4. For n ≥ 22, the growth around the icosahedral (ICOS) core is favoured while the square antiprism (SA) or capped square antiprism (CSA) pattern-based isomers exist but not as the lowest ones. Also, we show the presence of mixed (ICOS-SA) or (ICOS-CSA) isomer structures. Finally, a transition in the metal ion coordination from 10 (ICOS-SA) to 12 (ICOS) is seen to occur near n = 22, which is obtained for the first time at this little number. Indeed, for Na + Ar n and Na + Xe n systems, a transition from 8 (SA) to 12 (ICOS) has been found to occur near n = 50. The results are discussed and analysed by comparison with available experimental and theoretical data. Abstract :