Optimal Clusters Lennard-Jones

Steps to get the putative optimal LJ clusters' coordinates

Comments or suggestions cbarron@correo.azc.uam.mx

07/05/10

I putted already all data necessary to reproduce all putative optimal LJ clusters and even better ones than the Cambridge Cluster Database.

These steps explain how you can get all coordinates of the all putative optimal LJ clusters.

1. First, You need to download my article from http://arxiv.org/abs/math-ph/0504030 or from http://www.cimat.mx/reportes/enlinea/i-05-06.pdf. Or if you want the tables  alone you can get them from
   http://www.cimat.mx:88/~cbarron/PDF/MSSEMSCO_CBR_tables.pdf. Tables 2-17 have the number of particle and its coordinates of MIF1739. Tables 28-60 give the number of cluster and the next two columns have the particles to set on and to set off using the number of particle from tables 2-17.

2. Finally in page 8 of my article in chapter 5, there is an algorithm to build the putative optimal LJ clusters ("The tables 26-60 allow to build all the C*j, from MIF1739. The algorithm is ...").

3. If you check my article, the advantages for doing this extra job to build the putative optimal clusters from my tables pay you with clusters with inhered regular structure and orientation from my lattice IF and you will find quite interesting that how the geometry changes from one cluster to the next one in term of the function "Adj" on my lattice IF. The clusters, Cj, that you get from the coordinates of tables 2-17 are not optimal but the particles' position corresponds to sites of the regular of lattice IF.
   On the other hand the C*j computed from the Cj are the optimal but the particles' position does not correspond to the sites of IF. The minimization procedure shrink and shift the particles' position. I think that have both Cj and C*J will be useful for you in order to understand how the minimization changes a little the cluster's geometrical structure.

   

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