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

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

1999-08-11

arxiv.org/abs/cond-mat/9908165v1

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

Physics

Condensed Matter

3 pages, 2 figures, revtex

Scientific paper

10.1103/PhysRevE.60.R6320

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 LJ_98 structure is of particular interest because its tetrahedral symmetry establishes it as one of only three types of exceptions 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.

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