Molecular Dynamic Simulation for MXn Clusters

References:


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)
 

Bar graphs representing the second difference 2E(N) of the total binding energies E(N) calculated for *=10 and for several values of * ranging from 0.9 to 0.73. The different shadings refer to the several geometries as indicated.

Phase diagram showing the magic numbers and the geometries expected for clusters of the type M+Xn with *=10. The dotted line at *=0.82264 is the maximum size ratio for CSA geometry as predicted from the hard sphere model.

Text Box: *
Text Box: octahedron
Text Box: icosahedron
Text Box: antiprism