The Tight-binding molecular-dynamics (TBMD) has been used, to study the melting behaviour of small silicon clusters Si-n (n = 5-10). We report the calculated results of the latent heat of fusion Deltamu(ls) and the melting temperature T-m as a function of cluster size. Deltamu(ls) and Tm exhibit a strong dependence on cluster size. The melting mechanisms of silicon clusters are distinguished from metal clusters. The melting of metal clusters can be described as a transition from a low-energy solid-like structure at low temperatures to a higher-energy liquid-like structure at high temperatures. At the transition temperature, metal clusters undergo a dynamics coexistence of the two states, while the silicon clusters undergo an intermediate state which is neither liquid-like structure nor solid-like structure. The melting points obtained by using different calculation methods and definitions also have been compared in this work.
部门归属
chinese acad sci, shenyang natl lab mat sci, met res inst, shenyang 110016, peoples r china.;wang, j (reprint author), chinese acad sci, shenyang natl lab mat sci, met res inst, shenyang 110016, peoples r china
J. Wang,S. Q. Wang. Tight-bindihg molecular-dynamics study of melting behaviour of small silicon clusters[J]. Acta Physica Sinica,2003,52(11):2854-2858.
APA
J. Wang,&S. Q. Wang.(2003).Tight-bindihg molecular-dynamics study of melting behaviour of small silicon clusters.Acta Physica Sinica,52(11),2854-2858.
MLA
J. Wang,et al."Tight-bindihg molecular-dynamics study of melting behaviour of small silicon clusters".Acta Physica Sinica 52.11(2003):2854-2858.
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