Abstract
General experimental information retrieved from X-ray photoelectron and infrared spectra of synthesized graphite oxide (GO) specimens combined with the results of nonempirical quantum chemical simulations of model GO fragments carried out at the density functional level with the use of B3LYP hybrid exchange-correlation functional and extended 6-31G(d,p) Gaussian basis set provided an insight in the possible surface functionalization of graphite sheets upon oxidation with an emphasis on epoxide and hydroxide groups. IR spectral fingerprints of hydroxide and epoxide groups were found in certain frequency ranges that regularly shift depending on particular local neighborhoods of the groups on a GO surface. A noticeable role of hydrating water molecules was discovered.
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