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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science

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First-Principles Study of the Binding Affinities of Metal Nanoparticles with Pure and Doped Graphene

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Title
First-Principles Study of the Binding Affinities of Metal Nanoparticles with Pure and Doped Graphene
Author
Park, NoejungMoon, Seongho
Keywords
Graphene; Metal nanoparticle
Issue Date
2008-10
Publisher
KOREAN PHYSICAL SOC
Citation
JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.53, no.4, pp.2024 - 2028
Abstract
We have performed density-functional-theory calculations to investigate the binding affinities of metal nanoparticles with graphene. Clusters of 13 and 55 metal atoms were used as models for the metal (Pd, Al, Au) nanoparticles. We found that Pd particles chemisorbs strongly onto graphene, irrespective of their orientation. In contrast, Au and Al particles are not likely to develop chemical bonds with graphene. This results are consistent with those of previous experiments and indicate that Pd is a better contact metal for carbon nanostructures than Au or Al. Further, since Al is highly adaptable in silicon semiconductor device processes, methods for increasing its binding affinity with graphene are investigated. We show that boron doping is very effective. We suggest that the inclusion of a boron source during the growth of carbon nano structures can result in highly transparent metal contacts that are stable with respect to oxidation.
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ISSN
0374-4884
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PHY_Journal Papers
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