Theoretical Study on the Peanut-Shaped Dimers and Nanotubes Consisted of C50 Cages
Abstract:The structures and electronic properties of the peanut-shaped dimers and nanotubes consisted of C50 cages are investigated based on the ab initio self-consistent field molecular and crystal orbital calculations. It is found that the formation of peanut-shaped dimers is energeticlly favorable. The corresponding peanut-shaped nanotubes are semiconductors due to existence of the energy gaps. These peanut-shaped nanotubes are predicted to have smaller Young moduli than the single-walled carbon nanotube. The anionic peanut-shaped nanotubes are also calculated in this paper, as well as the infrared spectra of the peanut-shaped dimers.
Document Type: Research Article
Publication date: December 1, 2011
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