On the character of the melting transition in small atomic aggregates
Abstract
The melting transition in small clusters of N atoms is investigated, using a biased random walk, Monte Carlo procedure. A high density of data points, with small statistical uncertainities (about 0.3%) is generated near the melting transitions T_{m}(N). The results show an abrupt change in physical properties near melting, but there is no evidence that the transition is either first or second order in character. Rather, the transition is more gradual. The T_{m}(N) for N=13, 11, 8, and 6 are 28.75, 20.0, 10.2, and 9.6K, respectively. N=6 and 8 evaporate at T_{B}?31 K. The low temperature structures are dynamically determined to be octahedron, pentagonal bipyramid plus one, pentagonal bipyramid plus four, and icosahedron, for N=6, 8, 11, and 13, respectively.
 Publication:

Journal of Chemical Physics
 Pub Date:
 June 1977
 DOI:
 10.1063/1.433769
 Bibcode:
 1977JChPh..66.5112E
 Keywords:

 Melting;
 Monte Carlo Method;
 Random Walk;
 Atoms;
 Liquid Phases;
 MaxwellBoltzmann Density Function;
 Phase Transformations;
 Physical Properties;
 Solid Phases;
 Temperature Effects;
 Atomic and Molecular Physics;
 64.70.Dv;
 36.40.+d;
 Solidliquid transitions