Tetrahedral Global Minimum for the 98-atom Lennard-Jones Cluster

Robert H. Leary and Jonathan P. K. Doye

Phys. Rev. E 60, R6320-R6322 (1999)


A new atomic cluster structure corresponding to the global minimum of the 98-atom Lennard-Jones cluster has been found using a variant of the basin-hopping global optimization algorithm. The new structure has an unusual tetrahedral symmetry with an energy of -543.665361, which is 0.022404 lower than the previous putative global minimum. The new LJ98 structure is of particular interest because its tetrahedral symmetry establishes it as one of only three types of exception to the general pattern of icosahedral structural motifs for optimal LJ microclusters. Similar to the other exceptions the global minimum is difficult to find because it is at the bottom of a narrow funnel which only becomes thermodynamically most stable at low temperature.

The full paper is available from PRE Online and the Los Alamos preprint server.
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The new global minimum is one of the entries in the Lennard-Jones clusters section of the Cambridge Cluster Database.