物理化学学报 >> 2015, Vol. 31 >> Issue (11): 2091-2098.doi: 10.3866/PKU.WHXB201509153

理论与计算化学 上一篇    下一篇

钯团簇碰撞沉积钯/银基板的分子动力学模拟

王坤1,2,刘娟芳1,2,陈清华1,2   

  1. 1 重庆大学动力工程学院,重庆400044
    2 重庆大学低品位能源利用技术及系统教育部重点实验室,重庆400044
  • 收稿日期:2015-07-06 发布日期:2015-11-13
  • 基金资助:
    国家自然科学基金(51206196)

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)

摘要:

运用分子动力学模拟方法研究了常温下较大的钯团簇以不同初始速度撞击不同硬度基板的微观过程,着重分析了沉积形貌的变化、团簇的嵌入深度和原子的扩散程度、基板碰撞接触区域的温度演变以及碰撞过程中团簇与基板间的能量转化,获得了沉积过程中变形形貌、结构特征及能量转化随团簇尺寸、初始速度及基板材质的变化规律.并进一步探究了第二颗团簇以不同时刻沉积时前一团簇的变形形貌及基板接触区域温度变化的特点,发现短时间间隔下第二颗团簇的沉积更有利于团簇与基板的结合.

关键词: 分子动力学模拟, 沉积过程, 较大团簇, 变形形貌, 能量转化

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