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Citation: Zhang Yan-Ning, Wang Li, Bian Xiu-Fang. Melting of Au Nanoclusters by Molecular Dynamics Simulation[J]. Acta Physico-Chimica Sinica, ;2003, 19(01): 35-39. doi: 10.3866/PKU.WHXB20030109 shu

Melting of Au Nanoclusters by Molecular Dynamics Simulation

1.
The Key Laboratory of Liquid Structure and Heredity of Materials，Ministry of Education， Shandong University， Jinan　250061

Received Date: 16 May 2002
Available Online: 15 January 2003

We present a detailed molecular dynamics study of the melting of Au nanoclusters with up to 8628 atoms within the framework of the embedded atom method(EAM). The simulation indicates that there exists a mesoscale nanocrystal regime in metal nanoclusters. The predicted thermodynamics properties for Au nanoclusters above 456 atoms show a linear dependence on the cluster size, whereas the melting begins from the surface of the clusters with a melting point at Tmb－Tmc(N)＝aN(－1/3). In addition, the cluster size, surface energy as well as the average root-mean-square displacement (RMSD) of the clusters in the intermediate regime have been investigated.
- Molecular dynamics simulation;Au nanoclusters;Melting process
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