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

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• 作者：Felipe A. Bulat ; James S. Burgess ; Bernard R. Matis ; Jeffrey W. Baldwin ; Laura Macaveiu ; Jane S. Murray ; Peter Politzer
• 刊名：The Journal of Physical Chemistry A
• 出版年：2012
• 出版时间：August 23, 2012
• 年：2012
• 卷：116
• 期：33
• 页码：8644-8652
• 全文大小：458K
• 年卷期：v.116,no.33(August 23, 2012)
• ISSN：1520-5215

文摘

We have investigated the use of the average local ionization energy, I虆_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虆_S(r) results were compared with directly computed interaction energies, at the B3LYP/6-311G(d,p) level. I虆_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虆_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.