The melting behavior of small clusters of atoms
β Scribed by N. Quirke; Ping Sheng
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 457 KB
- Volume
- 110
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
The mcltin~ transition of small clusters cornposed of 13 particIcs intcractinp via the Lennard-Jones 6-11 potential has been investigated by mans of estensive aletrapolis hlonte Carlo sinu&tions. TIie results indicate that \vhereas ttlc clusrcr evaporates in vacuum, in a confined pore the cluster undergoes a snlooth Ineltin_r transition front 3n icox.d~edrrtl n~icrocrysral to sn inhornogzneous liquid phsse, with a specific 11eat peak centered at 39 I;. No cvidencc was found fo supporr tile suygcstion of IL solid--liquid transition in vacuum at 39 K
π SIMILAR VOLUMES
The vibrational entropies of small clusters of atoms have been calculated for clusters of 13 to 87 atoms in both cubic and hexagonal close packed arrangements. The entropy per atom is not a monotonic function of the cluster size and shows a maximum around 40 atoms and a minimum in the range 50-80 at
The ensemble dependence of the melting behaviour of small clusters composed of 13 and 55 particles with pairwise additive 12-6 Lennard-Jones interactions is investigated by means of Monte Carlo simulations alone. Microcanonical Monte Carlo simulations were performed using the Creutz algorithm and th
We present a generalized Einstein model for calculating thermodynamic properties of smaIL clusters of atoms and demonstrate its validity by compnring its predictions with Burtan's exact calculations. The simplicity of the method enables one to easily compute thermodynamic quantities for many systems
## Abstract The atom by atom growing of the energetically most favourable lithium clusters of 2 to 10 atoms was studied. The clusters had the structure of a body centered cubic lattice of lithium. The LCAOβHMO method was used for the energetic description of the clusters. It was assumed that there