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Please use this identifier to cite or link to this item: http://hdl.handle.net/10119/10311

Title: Density functional study of Pt_4 clusters adsorbed on a carbon nanotube support
Authors: Nguyen, Thanh Cuong
Sugiyama, Ayumu
Fujiwara, Akihiko
Mitani, Tadaoki
Dam, Hieu Chi
Keywords: Nanocluster
Fuel cells
Density Funcctional Theory
Issue Date: 2009-06-16
Publisher: American Physical Society
Magazine name: Physical Review B
Volume: 79
Number: 23
Start page: 235417-1
End page: 235417-7
DOI: 10.1103/PhysRevB.79.235417
Abstract: Small clusters on substrates usually exhibit large numbers of configurations separated by relatively small barriers and easily interconvert between such configurations, known as structural fluxionality. We investigate here this property in hybrid catalytic structure: small Pt clusters adsorbed on single-wall carbon nanotube (SWNT) support using density functional calculations. We find that the Pt_4 clusters adsorbed on SWNT support exhibit several energetically accessible structural isomers with rather low-energy barriers, resulting in the high degree of structural fluxionality. We find that curvature of SWNT and charge redistribution play important roles in the variation in structure of Pt_4 cluster on SWNT. The high degree of structural fluxionality allows the Pt_4 clusters on SWNT to interact easily with environmental gas molecules such as CO by adapting their structures. The change in electronic structure via molecular adsorption due to the structural fluxionality and the variation in structure caused by changes in electronic structure are strongly interrelated resulting in the wide variety of dynamic reactions of CO molecules with Pt_4 clusters.
Rights: Nguyen Thanh Cuong, Ayumu Sugiyama, Akihiko Fujiwara, Tadaoki Mitani, and Dam Hieu Chi, Physical Review B, 79(23), 2009, 235417-1-235417-7. Copyright 2009 by the American Physical Society. http://link.aps.org/doi/10.1103/PhysRevB.79.235417
URI: http://hdl.handle.net/10119/10311
Material Type: publisher
Appears in Collections:a10-1. 雑誌掲載論文 (Journal Articles)

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