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Journal of Chemical Physics / Volume 96 / Issue 9

J. Chem. Phys. 96, 6880 (1992); http://dx.doi.org/10.1063/1.462582 (11 pages)

Structures of small metal clusters. I. Low temperature behavior

D. G. Vlachos, L. D. Schmidt, and R. Aris

Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455

(Received 8 August 1991; accepted 24 January 1992)

The binding energy, surface energy, surface atom coordination numbers, and bond lengths and angles of small clusters at low temperatures are calculated with parameters fitted to Ni using both the Lennard‐Jones (LJ) potential and the embedded atom (EA) potential to assess the sensitivity of interatomic potential on cluster structure. Simulations are performed by implementation of the simulated annealing method in a canonical ensemble Monte Carlo technique. We examine clusters with n≤34 atoms and we find that they are noncrystalline (with the exception of n=6). The most stable structure of clusters consisting of n≤15 atoms and n=19 atoms is the same for both potentials (with the exception of n=8). However, the most stable structure of clusters with n≥16 atoms is different for the two potentials (with the exception of n=19). Smeared angular distribution and pair distribution functions are found for many EA clusters whereas sharp, well defined peaks exist for LJ clusters. A discontinuous transition from polyicosahedral to quasicrystalline structure is found from n=30 to n=31 atoms for the LJ potential. This transition occurs at smaller n for the EA potential. Surface atom coordination numbers are found to be nonmonotonic functions of cluster size. The existence of multiple structures of small clusters and the effect of quenching rate during crystallization on the final shape of clusters are also examined.

KEYWORDS and PACS

Keywords

SOLID CLUSTERS, METALS, BINDING ENERGY, SURFACE ENERGY, BOND LENGTHS, BOND ANGLE, LENNARD−JONES POTENTIAL, TEMPERATURE DEPENDENCE, STRUCTURE FACTORS, SIMULATION, SIZE, INTERATOMIC FORCES, CANONICAL ENSEMBLE, MONTE CARLO METHOD

PACS

  • 36.40.-c

    Atomic and molecular clusters

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.462582

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

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