Publications

Some of the work contained in this thesis has been published in the following papers.

• Calculation of thermodynamic properties of small Lennard-Jones clusters incorporating anharmonicity, J. P. K. Doye and D. J. Wales, J. Chem. Phys. 102, 9659-9672 (1995).
• An order parameter approach to coexistence in atomic clusters, J. P. K. Doye and D. J. Wales, J. Chem. Phys. 102, 9673-9688 (1995).
• The effect of the range of the potential on the structures of clusters, J. P. K. Doye, D. J. Wales and R. S. Berry, J. Chem. Phys. 103, 4234-4249 (1995).
• Theoretical predictions of structure and thermodynamics in the large cluster regiD. J. Wales and J. P. K. Doye, in Large Clusters of Atoms and Molecules (NATO ASI Series E: Vol. 313), ed. T. P. Martin (Kluwer Academic, Dordrecht, 1996), pp. 241-279.
• What can calculations employing empirical potentials teach us about bare transition metal clusters?, D. J. Wales, L. J. Munro and J. P. K. Doye, 611-623 (1996).
• The structure and stability of atomic liquids: from clusters to bulk, J. P. K. Doye and D. J. Wales, Science 271, 484-487 (1996).
• The effect of the range of the potential on the structure and stability of simple liquids: from clusters to bulk, from sodium to C₆₀, J. P. K. Doye and D. J. Wales, J. Phys. B 29, 4859-4894 (1996). (Invited Review)
• On potential energy surfaces and relaxation to the global minimum, J. P. K. Doye and D. J. Wales, J. Chem. Phys. 105, 8428-8445 (1996).
• Traversing the potential energy surface by eigenvector-following: applications to global optimisation and the structural transformations of clusters, J. P. K. Doye and D. J. Wales, Z. Phys. D 40, 194-197 (1997)

I have also published the following papers during my PhD.

• Coexistence and phase separation in clusters: From the small to the not-so-small regime, D. J. Wales and J. P. K. Doye, J. Chem. Phys. 103, 3061-3070 (1995).
• Magic numbers and growth sequences of small face-centred-cubic and decahedral clusters, J. P. K. Doye and D. J. Wales, 247, 339-347 (1995).
• The structure of (C₆₀)_N clusters, J. P. K. Doye and D. J. Wales, Chem. Phys. Lett. 262, 167-174 (1996).
• Thermally-induced surface reconstructions of Mackay icosahedra, J. P. K. Doye and D. J. Wales, Z. Phys. D 40, 466-468 (1997)