钯团簇碰撞沉积钯/银基板的分子动力学模拟

引用本文: 王坤, 刘娟芳, 陈清华. 钯团簇碰撞沉积钯/银基板的分子动力学模拟[J]. 物理化学学报, 2015, 31(11): 2091-2098. doi: 10.3866/PKU.WHXB201509153 shu

Citation: WANG Kun, LIU Juan-Fang, CHEN Qing-Hua. Molecular Dynamics Simulation of Pd Clusters Deposited on Pd/Ag Substrates[J]. Acta Physico-Chimica Sinica, 2015, 31(11): 2091-2098. doi: 10.3866/PKU.WHXB201509153 shu

钯团簇碰撞沉积钯/银基板的分子动力学模拟

1.
1 重庆大学动力工程学院, 重庆 400044;
2.
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

通讯作者: 刘娟芳

基金项目:
国家自然科学基金(51206196)资助项目 (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:

English

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

1.
1 College of Power Engineering, Chongqing University, Chongqing 400044, P. R. China;
2.
2 Key Laboratory of Low-Grade Energy Utilization Technologies and Systems, Ministry of Education, Chongqing University, Chongqing 400044, P. R. China

Corresponding author: 刘娟芳

Received Date: 06 July 2015
Fund Project:
国家自然科学基金(51206196)资助项目

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:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

钯团簇碰撞沉积钯/银基板的分子动力学模拟

通讯作者: 刘娟芳

English

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

Corresponding author: 刘娟芳

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

钯团簇碰撞沉积钯/银基板的分子动力学模拟

通讯作者: 刘娟芳

English

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

Corresponding author: 刘娟芳

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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