First-principles study on atomic configuration of electron-beam irradiated C60 film

摘要

Density functional calculations of the atomic configuration of electron-beam irradiated C-60 thin films were implemented. By examining the electronic structure and electron-transport properties of C-60 clusters, we found that a rhombohedral C-60 polymer with sp(3)-bonded dumbbell-shaped connections at the molecule junction is a semiconductor with a narrow band gap. In addition, the polymer changes to exhibit metallic behavior by forming sp(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 the C-60 molecule becomes obscure after the connections are rearranged. The present rhombohedral polymer, including the [2 + 2] four-membered rings and peanut-shaped connections, is a candidate for representing the structure of the metallic C-60 polymer at the initial stage of electron-beam irradiation.