Molecules 2012, 17(7), 7941-7960; doi:10.3390/molecules17077941
Article

Platinum Clusters on Vacancy-Type Defects of Nanometer-Sized Graphene Patches

1,* email, 2, 2 and 2
Received: 8 May 2012; in revised form: 11 June 2012 / Accepted: 19 June 2012 / Published: 2 July 2012
(This article belongs to the Special Issue Fullerene Chemistry)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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
PDF Full-text Download PDF Full-Text [2272 KB, uploaded 18 June 2014 19:50 CEST]

Export to BibTeX |
EndNote


MDPI and ACS Style

Yumura, T.; Awano, T.; Kobayashi, H.; Yamabe, T. Platinum Clusters on Vacancy-Type Defects of Nanometer-Sized Graphene Patches. Molecules 2012, 17, 7941-7960.

AMA Style

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.

Chicago/Turabian Style

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.

Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert