Photoelectron Spectroscopy and Electronic Structures of Fullerene Oxides: C60Ox- (x=1-3)

Journal Article · Thu Dec 15 04:00:00 EST 2005 · Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory

DOI:https://doi.org/10.1021/jp053859h· OSTI ID:876988

Wang, Xue B; Woo, Hin-koon; Kiran, Boggavarapu; Wang, Lai S

We report a photoelectron spectroscopy (PES) study on a series of fullerene oxides, C600x- (x = 1-3). The PES spectra reveal one isomer for C600x-, two isomers for C6002-, and multiple isomers for C6003-. Compared to C60, the electronic structures of C600x are only slightly perturbed, resulting in similar anion photoelectron spectra. The electron affinity of C600x was observed to increase only marginally with the number of oxygen atoms, x, from 2.683 eV for C60, to 2.745 eV for C600, and 2.785 eV/2.820 eV for C6002 (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. 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: Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 876988
• Report Number(s): PNNL-SA-47695; 8592; KP1303000
• Journal Information: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Journal Name: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory Journal Issue: 49 Vol. 109; ISSN 1089-5639; ISSN JPCAFH
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ELECTRONIC STRUCTURE
Environmental Molecular Sciences Laboratory
FULLERENES
ISOMERS
OXIDES
PHOTOELECTRON SPECTROSCOPY