Platinum Clusters on Vacancy-Type Defects of Nanometer-Sized Graphene Patches
| Autor: | Takashi Yumura, Tatsuya Awano, Hisayoshi Kobayashi, Tokio Yamabe |
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| Jazyk: | angličtina |
| Rok vydání: | 2012 |
| Předmět: |
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Molecular Spin states Molecular Conformation Pharmaceutical Science chemistry.chemical_element Article Analytical Chemistry law.invention lcsh:QD241-441 Condensed Matter::Materials Science lcsh:Organic chemistry Computational chemistry law Vacancy defect Drug Discovery Cluster (physics) Physics::Atomic and Molecular Clusters Physical and Theoretical Chemistry Physics::Chemical Physics Particle Size cluster density functional theory Spin-½ Platinum Chemistry Graphene spin state Organic Chemistry graphene catalyst Carbon Zigzag Chemistry (miscellaneous) Chemical physics Molecular Medicine Nanoparticles Quantum Theory Thermodynamics Density functional theory Graphite Spin Labels |
| Zdroj: | Molecules Molecules, Vol 17, Iss 7, Pp 7941-7960 (2012) Molecules; Volume 17; Issue 7; Pages: 7941-7960 |
| ISSN: | 1420-3049 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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