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Structural evolution of subnano platinum clusters
Author(s) -
Nie Aihua,
Wu Jinping,
Zhou Chenggang,
Yao Shujuan,
Luo Chen,
Forrey Robert C.,
Cheng Hansong
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21011
Subject(s) - nanoclusters , icosahedral symmetry , cluster (spacecraft) , chemistry , platinum , chemical physics , density functional theory , molecule , electron counting , crystallography , electron , computational chemistry , physics , catalysis , quantum mechanics , biochemistry , organic chemistry , computer science , programming language
We present a theoretical study of the structural evolution of small minimum energy platinum clusters, using density functional theory (DFT). Three growth pathways were identified. 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 affinities, 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 Wiley Periodicals, Inc. Int J Quantum Chem, 2007