Acta Phys. -Chim. Sin. ›› 2015, Vol. 31 ›› Issue (11): 2091-2098.doi: 10.3866/PKU.WHXB201509153

• THEORETICALAND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Molecular Dynamics Simulation of Pd Clusters Deposited on Pd/Ag Substrates

Kun. WANG1,2,Juan-Fang. LIU1,2,Qing-Hua. CHEN1,2   

  1. 1 College of Power Engineering, Chongqing University, Chongqing 400044, P. R. China
    2 Key Laboratory of Low-Grade Energy Utilization Technologies and Systems, Ministry of Education, Chongqing University, Chongqing 400044, P. R. China
  • Received:2015-07-06 Published:2015-11-13
  • Supported by:
    the National Natural Science Foundation of China(51206196)

Abstract:

Using molecular dynamics simulations, we investigated the microscopic processes of large palladium clusters deposited on Pd/Ag substrates at different incident velocities at the room temperature. We studied the impact process by analyzing the deposited morphology, embedded depth, diffusion degree of the cluster atoms, temperature variation in the collision region on the substrate, and energy conversion between the cluster and substrate. This analysis yielded the change rules of the deposited morphology, structural characteristics, and energy conversion for various cluster sizes, incident velocities, and substrates. Furthermore, we explored the deformation morphology of the first deposited cluster and the temperature of the collision contact region for various impact times of the second cluster. Shortening the impact time of the second cluster caused the clusters and substrate to better combine.

Key words: Molecular dynamics simulation, Impact process, Bigger cluster, Deformation morphology, Energy transformation

MSC2000: 

  • O641