C_{60} with O defects: Localized states in the gap and oxygen clustering

TL;DR

This study models C60 molecules with oxygen defects using an electron-phonon framework, revealing localized states in the gap and oxygen clustering, aligning with experimental optical data.

Contribution

Introduces a Su-Schrieffer-Heeger type model for C60 with oxygen defects, predicting localized states and oxygen clustering effects.

Findings

Localized states appear deep in the gap.

Optical transitions between localized states are allowed.

Oxygen atoms tend to cluster on the surface of C60.

Abstract

We propose a Su-Schrieffer-Heeger type electron-phonon model for C_{60} with O defects and solve by the adiabatic approximation. Two new properties are obtained. (1) The dimerization becomes weaker around the oxygen. Two localized states appear deep in the gap. Optical transition between them is allowed. This accords with the recent optical absorption data. (2) Oxygens are predicted to cluster on the surface of $\soc$. PACS numbers: 3640, 7155, 6165, 3120P