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First-Principles Study on Electron-Conduction Properties of C Chains
The electron-conduction properties of fullerene chains are examined by
first-principles calculations based on the density functional theory. The
conductivity of the C dimer is low owing to the constraint of the
junction of the molecules on electron conduction, whereas the C monomer
exhibits a conductance of 1 G. One of the three degenerate
states of C is relevant to conduction and the contributions of the
others are small. In addition, we found a more interesting result that the
conductance of the fullerene chain is drastically increased by encapsuling
metal atoms into cages.Comment: 10pages and 5 figure
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