Geometries and Electronic Structures of Diamond Nanoparticles

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概要

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• We report geometries and electronic structures of diamond nanoclusters with clean surfaces using first-principles total-energy calculations in the framework of the density functional theory. We find that the surface morphology strongly depends on the size of the diamond clusters. For clusters with diameters greater than 1 nm, the substantial surface reconstruction leads to a transformation of their outermost shell into a graphitic structure that wraps around the inner core. The surface reconstruction also results in both sp3 and sp2 bonding features in their electronic structures. Furthermore, a detailed analysis of the electronic structure of the diamond nanoclusters reveals that the electronic property depends sensitively on the size and surface morphology of the clusters. This finding implies that the surface reactivity of the diamond nanoclusters could be controllable by proper tuning of cluster size and its surface shape.

• 2012-01-25

著者

• Kamiya Katsumasa

  Graduate School Of Pure And Applied Sciences University Of Tsukuba

• Okada Susumu

  Graduate School of Pure and Applied Sciences and Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8571, Japan

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