First-principles study of electron transport through $C_{20}$ cages

TL;DR

This study uses first-principles calculations to analyze how electron transport varies in C20 molecules connected between gold electrodes, revealing sensitivity to molecular configuration and local current circulation.

Contribution

It provides new insights into the conductance behavior of C20 molecular junctions and highlights the impact of molecular structure on electron transport.

Findings

C20 monomers have conductance near 1 G0

Dimer conductance is significantly lower

Local circulating currents around outer carbon atoms

Abstract

Electron transport properties of C$_{20}$ molecules suspended between gold electrodes are investigated using first-principles calculations. Our study reveals that the conductances are quite sensitive to the number of C$_{20}$ molecules between electrodes: the conductances of C$_{20}$ monomers are near 1 G$_{0}$, while those of dimers are markedly smaller, since incident electrons easily pass the C$_{20}$ molecules and are predominantly scattered at the C$_{20}$-C$_{20}$ junctions. Moreover, we find both channel currents locally circulating the outermost carbon atoms.