First-principles study on atomic configuration of electron-beam irradiated C${}_{60}$ clusters

Abstract

A theoretical study proposes the atomic configuration of electron-beam irradiated C${}_{60}$ thin films. We examined the electronic structure and electron-transport properties of the C${}_{60}$ clusters using density-functional calculations and found that a rhombohedral C${}_{60}$ polymer with $s{p}^3$-bonded dumbbell-shaped connections at the molecule junction is a semiconductor with a narrow band gap while the polymer changes to exhibit metallic behavior by forming $s{p}^2$-bonded peanut-shaped connections. Conductance below the Fermi level increases and the peak of the conductance spectrum arising from the $t_{u1}$ states of a C${}_{60}$ molecule becomes obscure after the connections are rearranged. The present rohmbohedral film, including the [2+2] four-membered rings and peanut-shaped connections, is a candidate to represent the structure of the metallic C${}_{60}$ polymer at the initial stage of electron-beam irradiation.

References in corpus (3)

• Passing current through touching molecules
• Real-space electronic-structure calculations with full-potential all-electron precision for transition-metals
• Novel time-saving first-principles calculation method for electron-transport properties