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Density functional theory is used to calculate the bond dissociation energy to cleave the C 60 C 60 bond of the paramagnetic X–C 60 C 60 –X and X–C 60 C 60 dimers where X is F, OH, O and H. The results show that these dimers would not be stable much above room temperature and therefore cannot constitute the paramagnetic phase needed to form the observed...
The possibility of stable two dimensional armchair and zigzag silicon nanoribbons having the same structure as graphene is examined using Density Functional Theory (DFT). The calculations predict that armchair Si ribbons, but not zigzag ribbons, are stable two dimensional structures. The electronic and magnetic properties of undoped and hole and electron doped armchair Si ribbons are calculated. It...
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