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First-Principles Study on Electron-Conduction Properties of C$_{60}$ Chains

Tomoya Ono·Kikuji Hirose
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Abstract

The electron-conduction properties of fullerene chains are examined by first-principles calculations based on the density functional theory. The conductivity of the C$_{60}$ dimer is low owing to the constraint of the junction of the molecules on electron conduction, whereas the C$_{60}$ monomer exhibits a conductance of $\sim$ 1 G$_0$. One of the three degenerate $t_{u1}$ states of C$_{60}$ 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.

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Tomoya Ono, Kikuji Hirose. 2006-06-21. First-Principles Study on Electron-Conduction Properties of C$_{60}$ Chains. https://doi.org/10.1103/physrevlett.98.026804

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