讲座题目：Understanding Thiolate-protected Gold Nanoparticles from First Principles

报告人：De-en Jiang (江德恩)

时 间：10月14日（周四）下午3:00
地 点：廖凯原楼 102会议室
主持人：孙强（教授）

报告内容摘要：
     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.