Theoretical investigation of the hetero-junction effect in PVP-stabilized Au13 clusters.: The role of PVP in their catalytic activities
Theoretical investigation of the hetero-junction effect in PVP-stabilized Au13 clusters.: The role of PVP in their catalytic activities
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DOI：
10.1016/j.cplett.2008.04.120
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发表时间：
2008-06-27
影响因子：
2.8
通讯作者：
Haruta, Masatake
中科院分区：
文献类型：
--
作者：
Okumura, Mitsutaka;Kitagawa, Yasutaka;Haruta, Masatake
对Au-13-poly（N-vinyl-2-pyrrolidone）（简称Au-13-PVP）以及相关模型团簇Au-13-PVP 4、Au-13-PVP-O-2和Au-13-PVP 4-O-2进行了混合密度泛函计算，讨论了PVP吸附对Au-13团簇电子结构的影响。计算表明，从吸附的PVP到Au-13的电荷转移在Au-13-PVP 4上产生带负电荷的O-2。这些结果表明，PVP不仅作为一个稳定剂，以防止聚集的Au团簇，但也作为电子供体的Au团簇。因此，我们得出结论，Au团簇的催化活性受到吸附的PVPs。(c)2008年爱思唯尔B. V.保留所有权利。
Hybrid density functional calculations have been carried out for Au-13-poly(N-vinyl-2-pyrrolidone), abbreviated as Au-13-PVP, and related model clusters, Au-13-PVP4, Au-13-PVP-O-2 and Au-13-PVP4-O-2, to discuss the variation in the electronic structure of Au-13 clusters by PVP adsorption. The calculations have shown that the charge transfer from the adsorbed PVP to Au-13 produces negatively charged O-2 on Au-13-PVP4. These findings suggest that PVP acts not only as a stabilizer to prevent the aggregation of Au clusters but also as an electron donor to Au clusters. Thus we conclude that the catalytic activities of Au clusters are affected by the adsorbed PVPs. (c) 2008 Elsevier B. V. All rights reserved.