Theoretical insights into the formation of thiolate-protected nanoparticles from gold(Ⅲ) chloride  

作　　者：张学娜 汪蓉 薛奇 

机构地区：[1]Department of Polymer Science and Engineering,School of Chemistry and Chemical Engineering,Nanjing University [2]Key Laboratory of High Performance Polymer Materials and Technology of Ministry of Education,Nanjing University [3]State Key Laboratory of Coordination Chemistry,School of Chemistry and Chemical Engineering,Nanjing University

出　　处：《Chinese Physics B》2014年第9期522-527,共6页中国物理B（英文版）

基　　金：supported by the National Basic Research Program of China(Grant Nos.2012CB821500 and 2010CB923303);the National Natural Science Foundation of China(Grant Nos.51133002 and 21074053);the Program for Changjiang Scholars and Innovative Research Team in University,China

摘　　要：Reaction pathways for the formation of thiolate-gold nanoparticles are investigated by density functional theory （DFT） and a new mechanism upon solvent polarity and tetraalkylammonium is obtained. In solvents with high polarities, [Au（I）SR]n polymers can be formed as the precursor of metal ions prior to the addition of a reducing agent; while a product of [Cl...AuCl（HSR）] is identified as the precursor in solvents with low polarities, such as toluene and chloroform. In addition, tetraalkylammonium also has an obvious effect on the reactions when it is used as a phase transfer agent in the two-phase synthesis. These findings offer a systematic analysis on the pathways to thiolate-stabilized nanoparticles and give a favorable explanation by comparison with those in an experimental system.Reaction pathways for the formation of thiolate-gold nanoparticles are investigated by density functional theory （DFT） and a new mechanism upon solvent polarity and tetraalkylammonium is obtained. In solvents with high polarities, [Au（I）SR]n polymers can be formed as the precursor of metal ions prior to the addition of a reducing agent; while a product of [Cl...AuCl（HSR）] is identified as the precursor in solvents with low polarities, such as toluene and chloroform. In addition, tetraalkylammonium also has an obvious effect on the reactions when it is used as a phase transfer agent in the two-phase synthesis. These findings offer a systematic analysis on the pathways to thiolate-stabilized nanoparticles and give a favorable explanation by comparison with those in an experimental system.

关 键 词：NANOPARTICLE Brust-Schiffrin method mechanism PRECURSOR 

分 类 号：TB383.1[一般工业技术—材料科学与工程]