Structural Evolution of Subnano Platinum Clusters
Structural Evolution of Subnano Platinum Clusters
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DOI：
10.1002/qua.21011
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发表时间：
2007
影响因子：
2.2
通讯作者：
A. Nie;Jinping Wu;Chenggang Zhou;Shujuan Yao;Chen Luo;R. C. Forrey;Hansong Cheng
中科院分区：
文献类型：
--
作者：
A. Nie;Jinping Wu;Chenggang Zhou;Shujuan Yao;Chen Luo;R. C. Forrey;Hansong Cheng
We present a theoretical study of the structural evolution of small minimum energy platinum clusters, using density functional theory (DFT). Three growth pathways were identiied. At the subnanoscale, clusters with triangular packing are energetically most favorable. At a cluster size of approximately n 19, a structural transition from triangular clusters to icosahedral clusters occurs. A less energetically favorable transition from triangular clusters to fcc-like clusters takes place at around n 38. Ionization potentials, electron afinities, and magnetic moments of the triangular clusters were also calculated. Understanding the structures and properties will facilitate studies of the chemical reactivity of Pt nanoclusters toward small molecules. ' 2006
