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Energetics and Structural Investigation of Double-Walled Carbon and Silicon Nanotubes

  • Solange B. Fagan (a1), Daniela S. Sartor (a1), R. Mota (a1), R. J. Baierle (a2), Antônio J. R. da Silva (a3) and A. Fazzio (a1) (a3)...

Abstract

Using two different approaches: Monte Carlo simulations with Tersoff empirical potential and first principles calculations, the energetics and the structural properties of double-walled carbon and silicon nanotubes are investigated. Through Tersoff potential, the changes on cohesive energies for the Si and C systems are determined for several outer tubules for a fixed inner tube. Adopting first principles calculations, based on density functional theory, the trends, in terms of the cohesive energies, are compared with the corresponding obtained results using Tersoff empirical potential. The structures, specially of the most stable double-walled nanotubes, are discussed.

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Energetics and Structural Investigation of Double-Walled Carbon and Silicon Nanotubes

  • Solange B. Fagan (a1), Daniela S. Sartor (a1), R. Mota (a1), R. J. Baierle (a2), Antônio J. R. da Silva (a3) and A. Fazzio (a1) (a3)...

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