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

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.

10pages and 5 figures

References in corpus (6)

• A real-space grid implementation of the Projector Augmented Wave method
• Electronic structure of superconducting graphite intercalate compounds: The role of the interlayer state
• Real-space electronic-structure calculations with timesaving double-grid technique
• Real space finite difference method for conductance calculations
• First-principles study on dielectric properties of NaCl crystal and ultrathin NaCl films under finite external electric field
• Even-Odd Oscillation in Conductance of Single-Row Sodium Nanowire

Cited by in corpus (9)

• Passing current through touching molecules
• Theoretical study of the charge transport through C60-based single-molecule junctions
• Thermal conductance and thermoelectric figure of merit of C${}_{60}$-based single-molecule junctions: electrons, phonons, and photons
• Transport properties of individual C60-molecules
• Novel time-saving first-principles calculation method for electron-transport properties
• Prediction of ultra-high ON/OFF ratio nanoelectromechanical switching from covalently-bound C60 chains
• First-principles calculation method for electron transport based on grid Lippmann-Schwinger equation
• First-principles study on atomic configuration of electron-beam irradiated C${}_{60}$ clusters
• Conductance through analytic constrictions