Photoelectron Spectroscopy and Electronic Structures of Fullerene Oxides: C₆₀O _x^- (x = 1-3)

Journal Article · Thu Dec 01 04:00:00 EST 2005 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/jp055775e· OSTI ID:1152412

Wang, Xue-Bin; Woo, Hin-Koon; Kiran, Boggavarapu; Wang, Lai-Sheng

We report a photoelectron spectroscopy (PES) study on a series of fullerene oxides, C₆₀O_x^- (x = 1-3). The PES spectra reveal one isomer for C₆₀O^-, two isomers for C₆₀O₂^-, and multiple isomers for C₆₀O₃^-. Compared to C₆₀, the electronic structures of C₆₀O_x are only slightly perturbed, resulting in similar anion photoelectron spectra. The electron affinity of C₆₀O_x was observed to increase only marginally with the number of oxygen atoms, x, from 2.683 eV for C₆₀, to 2.745 eV for C₆₀O, and 2.785 eV/2.820 eV for C₆₀O₂ (two isomers). We also carried out theoretical calculations, which confirmed the observed isomers and showed that all the fullerene oxides are in the form of epoxide. Finally, the PES and theoretical calculations, as well as molecular orbital analysis, indicate that addition of oxygen atoms to the C₆₀ cage only modifies the local carbon network and leave the rest of the fullerene cage largely intact geometrically and electronically.

• Research Organization: Environmental Molecular Sciences Laboratory (EMSL), Richland, WA (United States); Washington State Univ., Richland, WA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Biological and Environmental Research (BER)
• OSTI ID: 1152412
• Journal Information: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 49 Vol. 109; ISSN 1089-5639
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English