| 用第一原理理解与预测巯基金纳米簇 |
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| 引用本文： | 江德恩.用第一原理理解与预测巯基金纳米簇[J].物理化学学报,2010,26(4):999-1016. |
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| 作者姓名： | 江德恩 |
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| 作者单位： | Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA |
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| 基金项目： | supported by the Division of Chemical Sciences,Geosciences,and Biosciences,Office of Basic Energy Science,U.S.Department of Energy; supported by the Office of Science of the U.S.Department of Energy under Contract No.DE-AC02-05CH1123 |
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| 摘 要： | This is an exciting time for studying thiolated gold nanoclusters.Single crystal structures of Au102(SR)44 and Au25(SR) 1-8 (—SR being an organothiolate group) bring both surprises and excitement in this field.First principles density functional theory (DFT) simulations turn out to be an important tool to understand and predict thiolated gold nanoclusters.In this review,I summarize the progresses made by us and others in applying first principles DFT to thiolated gold nanoclusters,as inspired by the recent ...
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| 关 键 词： | 纳米簇 理解 第一原理 巯基 预测 |
| 收稿时间： | 2009-12-10 |
| 修稿时间： | 2010-01-06 |
Understanding and Predicting Thiolated Gold Nanoclusters from First Principles |
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| JIANG De-En.Understanding and Predicting Thiolated Gold Nanoclusters from First Principles[J].Acta Physico-Chimica Sinica,2010,26(4):999-1016. |
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| Authors: | JIANG De-En |
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| Institution: | Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA |
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| Abstract: | |
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| Keywords: | Thiolate Gold Nanoclusters Density functional calculation Electronic structure Superatom complex |
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