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 entropy of small clusters of atoms using an Einstein model
β Scribed by F.F. Abraham; J.V. Dave
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 230 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
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 beyond those previously considered.
Burton [l] has recently computed the entro-
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In this study, three model functions, developed recently for carbon species, were analyzed comparatively. All three functions are based on two-body and angle-dependent three-body interactions, and have been parametrized to reproduce various properties of graphite and diamond crystals. Limitations an
## 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