Hydrogenation and Fluorination of Graphene Models: Analysis via the Average Local Ionization Energy

Citations Over TimeTop 10% of 2012 papers

Abstract

We have investigated the use of the average local ionization energy, I[combining overline](S)(r), as a means for rapidly predicting the relative reactivities of different sites on two model graphene surfaces toward the successive addition of one, two, and three hydrogen or fluorine atoms. The I[combining overline](S)(r) results were compared with directly computed interaction energies, at the B3LYP/6-311G(d,p) level. I[combining overline](S)(r) correctly predicts that the edges of graphene sheets are more reactive than the interior portions. It shows that added hydrogens activate the adjoining (ortho) sites and deactivate those that are separated by one site (meta). Overall, I[combining overline](S)(r) is effective for rapidly (single calculations) estimating the relative site reactivities of these large systems, although it reflects only the system prior to an interaction and cannot take into account postinteraction factors, e.g., structural distortion.

Related Papers

• → X-ray photoelectron spectroscopy as detection tool for coordinated or uncoordinated fluorine atoms demonstrated on fluoride systems NaF, K2TaF7, K3TaF8, K2ZrF6, Na7Zr6F31 and K3ZrF7(2012)30 cited
• → A positive “through-space” fluorine-fluorine coupling constant in perfluorotoluene(1975)9 cited
• → Thermochromic behaviors and ionization potentials of organopolysilanes(1989)26 cited
• → On the calculation of fluorine-fluorine coupling constants in fluorinated propenes(1974)4 cited
• → Moissan's researches on fluorine and the fluorine compounds(1901)2 cited