Lin Zhang , Hai-xia Sun. Molecular Dynamics Investigation of Differences in Melting Behaviors of Cu57 and Cu58 Clusters[J]. Chinese Journal of Chemical Physics , 2009, 22(1): 69-74. doi: 10.1088/1674-0068/22/01/69-74
Citation: Lin Zhang , Hai-xia Sun. Molecular Dynamics Investigation of Differences in Melting Behaviors of Cu57 and Cu58 Clusters[J]. Chinese Journal of Chemical Physics , 2009, 22(1): 69-74. doi: 10.1088/1674-0068/22/01/69-74

Molecular Dynamics Investigation of Differences in Melting Behaviors of Cu57 and Cu58 Clusters

doi: 10.1088/1674-0068/22/01/69-74
Funds:  This work was supported by the National Basic Research Program of China (No.G2006CB605103).
  • Received Date: 2008-08-27
  • Within the framework of the embedded-atom method, we performed molecular-dynamics calculations to investigate the structural transformation during melting of two copper clusters containing 57 and 58 atoms. The simulation results reveal how their different structural changes can strongly influence internal energy and radial distribution functions. The local structural patterns of different regions during the temperature increase, determined by atom density profiles, are identified for the melting of each cluster. The simulations show sensitivities of the structural changes for these two small size clusters with di?erent structures.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Molecular Dynamics Investigation of Differences in Melting Behaviors of Cu57 and Cu58 Clusters

doi: 10.1088/1674-0068/22/01/69-74
Funds:  This work was supported by the National Basic Research Program of China (No.G2006CB605103).

Abstract: Within the framework of the embedded-atom method, we performed molecular-dynamics calculations to investigate the structural transformation during melting of two copper clusters containing 57 and 58 atoms. The simulation results reveal how their different structural changes can strongly influence internal energy and radial distribution functions. The local structural patterns of different regions during the temperature increase, determined by atom density profiles, are identified for the melting of each cluster. The simulations show sensitivities of the structural changes for these two small size clusters with di?erent structures.

Lin Zhang , Hai-xia Sun. Molecular Dynamics Investigation of Differences in Melting Behaviors of Cu57 and Cu58 Clusters[J]. Chinese Journal of Chemical Physics , 2009, 22(1): 69-74. doi: 10.1088/1674-0068/22/01/69-74
Citation: Lin Zhang , Hai-xia Sun. Molecular Dynamics Investigation of Differences in Melting Behaviors of Cu57 and Cu58 Clusters[J]. Chinese Journal of Chemical Physics , 2009, 22(1): 69-74. doi: 10.1088/1674-0068/22/01/69-74

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