Hard Sphere Packing Model

References:

M.Velegrakis and Ch.Lüder, "Formation and stability of singly and doubly charged MgAr_N Clusters",

Chem. Phys. Lett., 223, 139 (1994)

Ch. Lüder, D. Prekas and M.Velegrakis, “Ion-size effects in the growth sequences of metal-ion-doped noble gas clusters”,

Laser Chemistry, 17, 109 (1997)

D. Prekas, Ch. Lüder and M. Velegrakis, ” Structural transitions in metal-ion-doped noble gas clusters: Experiments and molecular dynamics simulations”,

J. Chem. Phys. 108, 4450 (1998)

G. E. Froudakis, S. C. Farantos and M. Velegrakis, “ Mass Spectra and Theoretical Modeling of Li⁺Ne_n, Li⁺Ar_n and Li⁺Kr_n Clusters”,

Chem. Phys., 258, 13, 2000

M. Velegrakis, “Stability, structure and optical properties of metal ion-doped noble gas clusters”,

in : Advances in metal and semiconductor clusters, Chapter 7, Vol. V, ed. M.A. Duncan (JAI Press, Greenwich), June 2001

Hard Sphere Packing Model

BACK

Structural transitions in metal-doped noble gas clusters

Using time-of-flight (TOF) mass spectrometry, the stability and the structure of metal ion-doped noble gas clusters M⁺X_n (M=metal atom and X=noble gas atom) is studied.

The observed change in magic number series is explained by a simple hard sphere packing model, showing that the observed new magic numbers are consistent with a cluster growth sequence based on a capped square antiprism (CSA) 11-atomic cluster. Additionally, molecular dynamics simulations using pairwise additive Lennard-Jones potentials are performed. The results of these calculations verify the structural results from the hard sphere model and furthermore explain the structural transition as a function of cluster size.

Typical TOF spectra of metal ion-doped noble gas clusters of the type M⁺X_n. The most stable clusters are indicated by the total number of atoms N=n+1.