A new method for step-by-step functionalization of graphene nanomesh with carboxyl groups COOH
Pavel V. Barkov, Olga E. Glukhova Saratov State University, Saratov, Russia
Abstract
We propose a new method for step-by-step functionalization of graphene nanomesh (GNM) with carboxyl (COOH) groups. The key point of this method is the determination of landing sites for COOH groups. As a criterion for determining the most favorable arrangement of COOH groups, it is proposed to use the charge distribution over the GNM atoms. The self-consistent charge density functional tight-binding (SCC-DFTB) method is used to simulate the step-by-step functionalization of GNM with a sequential increase in the number of COOH groups from 1 to 9. During landing, COOH groups are located at the GNM hole edges. According to the binding energy calculations, the addition of COOH groups by selected GNM atoms is energetically favorable at each step of functionalization.
Speaker
Pavel V. Barkov
Saratov State University
Russia
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