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Oxidation of C-60 fullerite by interstitial oxygen

Shulga, Y. M. and Martynenko, V. M. and Open'ko, V. V. and Kulikov, A. V. and Michtchenko, A. and Johnson, E. and Mochena, M. D. and Gutsev, G. L. (2008) Oxidation of C-60 fullerite by interstitial oxygen. JOURNAL OF PHYSICAL CHEMISTRY C, 112 (32). pp. 12096-12103.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp710745f

Abstract

Processes induced by the heating Of C-60 fullerite intercalated by oxygen are analyzed using mass-spectrometry, thermogravimetry, differential scanning calorimetry, and electronic spin resonance (ESR) techniques. It was found that the primary gas produced at the heating temperatures below 100 degrees C is molecular oxygen while at higher temperatures up to 200 degrees C carbon mono- and dioxides were also observed. The beating was accompanied by an appreciable increase in the ESR signal intensity. In order to gain insight into the oxidation products that are capable to contribute to the ESR signal, we performed all-electron density functional theory computations for C58On (n = 0-4), C59On, (n = 0-2), and endohedral complexes O-2@C-58, O-2@C-59, and O-2@C-60. It is found that the triplet states Of C-58, C58O3, O-2@C58O2, O-2@C-58, and O-2@C-60 are lower in total energy than the corresponding triplet states. The singlet and triplet states Of C-59, O-2@C-59, and C-60(2-) are nearly degenerate in total energy. Thus, there are a number of species that can be responsible for the paramagnetic behavior observed in the oxidized fullerene.

Item Type:Article
Subjects:Analytical Science > Microscopy and probe methods
Material Science > Functional and hybrid materials
Material Science > Nanochemistry
ID Code:2854
Deposited By:Farnush Anwar
Deposited On:09 Jan 2009 16:36
Last Modified:23 Jan 2009 09:49

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