材料系报告10.14(报告人：De-en Jiang 江德恩）
发布时间: 2010-10-13 08:13:00
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北京大学工学院 先进材料与纳米技术系学术报告 |
题目：Understanding Thiolate-protected Gold Nanoparticles from First Principles
De-en Jiang (江德恩)
Chemical Sciences Division, Oak Ridge National Laboratory, TN 37830, USA
报告摘要
Thiolate-protected gold nanoparticles have wide applications in biology ranging from protein labeling to drug delivery, partly due to the cell-friendly nature of gold. When they are small (say, less than 200 gold atoms), these nanoparticles display magic numbers of stability according to the electron-shell model. The best examples are Au102(SR)44, Au25(SR)18- , and Au38(SR)24 (SR being a thiolate group), which all have been crystallized. In this talk, I will present our efforts in using first principles density functional theory to understand the Au-thiolate interface, predict structures for Au38(SR)24, screen good dopants for the Au25(SR)18- cluster, and design the smallest magic thiolated gold cluster. I will also give an example how the DFT-based basin-hopping technique is used to obtain global minima for clusters. First principles DFT simulations turn out to be a very useful tool to understand and predict thiolated gold nanoclusters
报告人简介
Dr.Jiang is a Staff scientist at Oak Ridge National Laboratory (ORNL). He received his PhD in Physical Chemistry in 2005 at University of California, Los Angeles (UCLA), MS and BS in Chemistry at Peking University in 2000 and 1997, respectively. He got Presidential Early Career Award for Scientists and Engineers (PECASE) and ORNL Early Career Award for scientific achievements in 2009, and George Gregory Research Award in 2004. His research interests include advanced materials chemistry for energy applications, surface chemistry for adsorption and catalysis, structures and properties of nanoparticles and nanographenes, functionalization of nanoparticles and substrate surfaces, molecular dynamics of novel ionic liquids.
主持人：孙强 教授
时间：10月14日（周四）下午3:0
地 点：聊凯原楼 102会议室
欢迎广大老师和研究生参加！