Web Release Date: November 14,
Fullerene Coalescence into Metallic Heterostructures in Boron Nitride Nanotubes: A Molecular Dynamics Study
and
Department of Engineering Mechanics, Tsinghua University, Beijing 100084, People's Republic of China, and University Office, Zhejiang University, Hangzhou 310058, People's Republic of China
Received August 14, 2007
Revised October 22, 2007
Abstract:
We report the full molecular dynamics simulations for fusing the encapsulated fullerene linear chain into a single-walled carbon nanotube when the boron nitride nanopeapods undergo thermal annealing at high temperature. Such supramolecular coalescence inside a one-dimensional confining environment, involving fullerene polymerization and surface reconstruction, is driven by surface and strain energy minimization. The evolution of vacancies and isomerization of carbon rings play the dominant role in the structural transformation. The internal pressure and temperature are crucial for the merging of fullerene molecules and the formation of corrugated carbon nanotube cores. Within the ab initio framework, we investigate the electronic, transport, and magnetic properties of heterostructures after phase transformation. The results indicate that the new phase is metallic due to a core of corrugated carbon nanotube, which provides an electron transport channel. Further analyses of energy bands and spin densities reveal the possibility of flat-band ferromagnetism in the heterostructures.
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