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5.26】报告人:Jiang De-En
题目: Molecular Metallurgy...
 
2011-05-16 | 文章来源:SYNL材料加工模拟研究部        【 】【打印】【关闭

题 目: Molecular Metallurgy of Gold from First-Principles

报告人: Jiang De-En

    Chemical Sciences Division, Oak Ridge National Laboratory (ORNL), Tennessee, USA

时 间: 2011年5月26日 (星期四) ,下午: 14:30

地 点: 工艺楼406会议室

欢迎参加!

 

Molecular Metallurgy of Gold from First Principles

Gold nanoparticles protected by organic groups find many applications including catalysis, sensing, protein labeling, and drug delivery. 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 Au-S binary clusters. First principles DFT simulations turn out to be a very useful tool to understand thiolated gold nanoclusters. In the end, I will introduce a concept to map the structure prediction for thiolated gold nanoclusters to a combintorics problem.

Bio: De-en Jiang received his BS and MS degrees in Chemistry from Peking University. He then pursued his Ph.D. study at University of California, Los Angeles under the guidance of Prof. Emily A. Carter (now at Princeton University). After visiting Princeton University for one year to finish up his doctoral research with Prof. Carter, he received his Ph.D. degree in chemistry from UCLA in 2005. Then he joined Oak Ridge National Laboratory (ORNL) first as a postdoctoral research associate and then became a research staff member in 2006. His research interest lies in applying state-of-the-art computational methods to important chemical systems and problems. In 2009, he won ORNL’s Early Career Award for scientific achievement. In 2010, he won the Presidential Early Career Awards for Scientists and Engineers (PECASE), the highest honor bestowed by the United States government on outstanding scientists and engineers in the early stages of their independent research careers.

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