Structural evolution of subnano platinum clusters |
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| Authors: | Aihua Nie Jinping Wu Chenggang Zhou Shujuan Yao Chen Luo Robert C. Forrey Hansong Cheng |
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| Affiliation: | 1. Institute of Theoretical Chemistry and Computational Materials Science, China University of Geosciences, Wuhan 430074, People's Republic of China;2. Graduate school, China University of Geosciences, Wuhan 430074, People's Republic of China;3. Faculty of Materials Science and Chemical Engineering, China University of Geosciences, Wuhan 430074, People's Republic of China;4. Pennsylvania State University, Berks‐Lehigh Valley College, Reading, Pennsylvania 19610‐6009, USA;5. Institute of Theoretical Chemistry and Computational Materials Science, China University of Geosciences, Wuhan 430074, People's Republic of ChinaInstitute of Theoretical Chemistry and Computational Materials Science, China University of Geosciences, Wuhan 430074, People's Republic of China |
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| Abstract: | 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 |
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| Keywords: | Pt clusters structure evolution structural transition density functional theory |
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