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

TL;DR

This study uses first-principles calculations to analyze electron conduction in C60 chains, revealing that encapsulating metal atoms significantly enhances conductance, with implications for molecular electronics.

Contribution

It demonstrates that metal atom encapsulation into C60 cages drastically increases the conductance of fullerene chains, a novel finding in molecular conduction studies.

Findings

C60 monomer exhibits conductance of ~1 G0

C60 dimer has low conductance due to junction constraints

Encapsulation of metal atoms greatly enhances chain conductance

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.