Minimal interatomic distance in Morse clusters

In this paper we derive a lower bound, independent from the number of atoms N, for the minimal interatomic distances between atoms in a cluster whose total energy is modelled by means of the so called Morse potential. A similar result was previously proven for Lennard–Jones clusters but the proof can not be extended to Morse clusters. Besides the theoretical interest, the derivation of this lower bound is important for the definition of efficient procedures for the computation of the total energy of clusters with a large number of atoms.

[1]  David Romero,et al.  The optimal geometry of Lennard-Jones clusters: 148-309 , 1999 .

[2]  L. Piela,et al.  Molecular Dynamics on Deformed Potential Energy Hypersurfaces , 1995 .

[3]  K. Ho,et al.  Structural optimization of Lennard-Jones clusters by a genetic algorithm , 1996 .

[4]  J. Doye,et al.  Magic numbers and growth sequences of small face-centered-cubic and decahedral clusters , 1995 .

[5]  Guoliang Xue Improvement on the northby algorithm for molecular conformation: Better solutions , 1994, J. Glob. Optim..

[6]  Doye Effect of compression on the global optimization of atomic clusters , 2000, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[7]  J. Northby Structure and binding of Lennard‐Jones clusters: 13≤N≤147 , 1987 .

[8]  Thomas F. Coleman,et al.  A parallel build-up algorithm for global energy minimizations of molecular clusters using effective energy simulated annealing , 1993, J. Glob. Optim..

[9]  J. Doye,et al.  The effect of the range of the potential on the structures of clusters , 1995 .

[10]  G. L. Xue,et al.  Minimum Inter-Particle Distance at Global Minimizers of Lennard-Jones Clusters , 1997, J. Glob. Optim..

[11]  S. Gómez,et al.  Two global methods for molecular geometry optimization , 1993 .

[12]  J. Doye,et al.  Tetrahedral global minimum for the 98-atom Lennard-Jones cluster. , 1999, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[13]  Fabio Schoen,et al.  Fast Global Optimization of Difficult Lennard-Jones Clusters , 2002, Comput. Optim. Appl..

[14]  J. Doye,et al.  Structural consequences of the range of the interatomic potential A menagerie of clusters , 1997, cond-mat/9709201.

[15]  Guoliang Xue,et al.  An O(n) Time Hierarchical Tree Algorithm for Computing Force Field in n-Body Simulations , 1998, Theor. Comput. Sci..