Molecular Dynamic Simulation for MXn Clusters

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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 Ä2E(N) of the total binding energies E(N) calculated for å*=10 and  for several values of ó* 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 å*=10. The dotted line at  ó*=0.82264 is the maximum size ratio for CSA geometry as predicted from the hard sphere model.

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