Advances in Chemical Physics, Vol. 115 by Ilya Prigogine, Stuart A. Rice

By Ilya Prigogine, Stuart A. Rice

This sequence of volumes represents learn relative to advances in chemical physics. Edited through Nobel Prize winner Ilya Prigogine, quantity a hundred and fifteen is a unique topical stand-alone two-volume paintings in a chain.

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At N = 38 the global minimum is an fcc truncated octahedron [187,189,207]. For N =75-77 [189] and 102-104 [208] the global minima are Marks decahedra [209]. 6. The nonicosahedral LJ global minima for N < 150. The number denotes the number of atoms and the letter denotes the energetic rank of the minimum. ENERGY LANDSCAPES: FROM CLUSTERS TO BIOMOLECULES 39 truncated and reentrant faces added. The 98-atom global minimum has an unusual structure with tetrahedral symmetry, which is again formed from a combination of fcc tetrahedra, some incomplete [210].

LJS5:A Single-Funnel Landscape As we saw in the previous sections, the PES of LJ55has a single funnel. C). LJ55 exhibits a finite-size analogue of the first-order melting transition [217]. This transition gives rise to the peak in the LJ55 heat capacity (Fig. 10a), which is spread over a range of temperature because of the cluster's finite size. The Landau free energy is defined as AL = A - kBTlnP(Q), where A is the Helmholtz free energy and P ( Q ) is the canonical probability distribution for the order parameter Q.

42 DAVID J. WALES ET AL Instead, it only shows that the low-energy region of the PES, associated with structures based on the Mackay icosahedron, is funnel-like. The graph probably only represents the bottom of a larger funnel leading down from the huge number of disordered minima. The fine structure of the LJjj disconnectivity graph reveals some interesting features. The minima separate into bands related to the number of defects present in the Mackay icosahedron [ 152,2121. For example, all the minima in the first band above the global minimum are Mackay icosahedra with a missing vertex and an atom on the surface.

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