Molecular dynamics study on structural change of a Au-959 cluster supported on MgO(100) surface at low temperature

作者：Zhang Lin; Zhang Cai Bei; Qi Yang

来源：Acta Physica Sinica, 2009, 58(6): S53-S57.

• cluster
• molecular dynamics
• computer simulation
• surface

Structural change of a Au-959 cluster supported on the MgO(100) surface at a low temperature of 10 K is investigated by molecular dynamics simulation based the on atomic interchange potentials of the metal/MgO interface, where the parameters are from the ab initio energies obtained based on Chen-Mobius inversion method. The analyses on paired atoms and pair distribution functions show that there exists a deformation process in the Au cluster to adjust the interatomic distance of the interface atoms, owing to the mismatching of the interatomic distancs in the cluster to those in the substrate. After the adjustment of atomic positions, the volume of the supported Au cluster becomes larger than its unsupported counterpart.

• 出版日期2009-6
• 单位东北大学