Structure and electronic properties of a heterojunction between a single wall carbon nanotube and a TiC cluster
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Atomic structures and electronic properties of heterojunctions of Ti-TiC and TiC-single wall carbon nanotube, Ti48-Ti19C26 and Ti19C24-C30, are studied by the first principles calculation based on the density functional theory. At the junctions, these substrates are smoothly connected with each other and keep their original structures and electronic properties. The structures of the junctions obtained in the present work give a realistic model to ab initio study for electronic transport properties through the junction of a carbon nanotube and an electrode.
PACS.31.15.Ar Ab initio calculations 61.46.Bc Clusters 61.46.Fg Nanotubes 73.20.-r Electron states at surfaces and interfaces
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- H. Dai, J. Kong, C. Zhou, N. Franklin, T. Tombler, A. Cassell, S. Fan, M. Chpline, J. Phys. Chem. 103, 11246 (1999) Google Scholar
- C. Yang, J. Zhao, J. Lu, Phys. Rev. B 66, R041403 (2002) Google Scholar
- VASP 4.6, University Vienna Google Scholar
- ADF2005.01, Scientific Computing and Modelling Google Scholar
- S. Datta, Electrnic Transport in Mesoscopic Systems (Cambridge Univ. Press, Cambridge, 1995) Google Scholar