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Platinum Clusters on Vacancy-Type Defects of Nanometer-Sized Graphene Patches
Department of Chemistry and Materials Technology, Kyoto Institute of Technology, Matsugasaki, Sakyo-ku, Kyoto 606-8585, Japan
Nagasaki Institute of Applied Science, 536 Aba-machi, Nagasaki 851-0193, Japan
* Author to whom correspondence should be addressed.
Received: 8 May 2012; in revised form: 11 June 2012 / Accepted: 19 June 2012 / Published: 2 July 2012
Abstract: Density functional theory calculations found that spin density distributions of platinum clusters adsorbed on nanometer-size defective graphene patches with zigzag edges deviate strongly from those in the corresponding bare clusters, due to strong Pt-C interactions. In contrast, platinum clusters on the pristine patch have spin density distributions similar to the bare cases. The different spin density distributions come from whether underlying carbon atoms have radical characters or not. In the pristine patch, center carbon atoms do not have spin densities, and they cannot influence radical characters of the absorbed cluster. In contrast, radical characters appear on the defective sites, and thus spin density distributions of the adsorbed clusters are modulated by the Pt-C interactions. Consequently, characters of platinum clusters adsorbed on the sp2 surface can be changed by introducing vacancy-type defects.
Keywords: density functional theory; graphene; cluster; catalyst; spin state
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Yumura, T.; Awano, T.; Kobayashi, H.; Yamabe, T. Platinum Clusters on Vacancy-Type Defects of Nanometer-Sized Graphene Patches. Molecules 2012, 17, 7941-7960.
Yumura T, Awano T, Kobayashi H, Yamabe T. Platinum Clusters on Vacancy-Type Defects of Nanometer-Sized Graphene Patches. Molecules. 2012; 17(7):7941-7960.
Yumura, Takashi; Awano, Tatsuya; Kobayashi, Hisayoshi; Yamabe, Tokio. 2012. "Platinum Clusters on Vacancy-Type Defects of Nanometer-Sized Graphene Patches." Molecules 17, no. 7: 7941-7960.