Density Functional Theory Investigation on the Nucleation and Growth of Small Palladium Clusters on a Hyper-Cross-Linked Polystyrene Matrix

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• 作者：Antonio Prestianni ; Francesco Ferrante ; Esther M. Sulman ; Dario Duca
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：September 11, 2014
• 年：2014
• 卷：118
• 期：36
• 页码：21006-21013
• 全文大小：398K
• ISSN：1932-7455

文摘

Density functional theory calculations were employed to investigate the nucleation and growth of small palladium clusters, up to Pd₉, into a microcavity of the porous hyper-cross-linked polystyrene (HPS). The geometries and the electronic structures of the palladium clusters inside the HPS cavity, following the one-by-one atom addition, are affected by a counterbalance between the Pd鈥損henyl (Pd鈭捨? and Pd鈥揚d interactions. The analysis performed on energetics, cavity distortions, and cluster geometries indeed suggest that the cluster growth is dominated by the Pd鈭捨?interactions up to the formation of Pd₄ aggregates, whereas the metal鈥搈etal interactions actually rule the growth of the larger clusters. The elasticity of the hyper-cross-linked polystyrene matrix also plays an important role in the cluster development processes.