Publication details
Modulating graphene ion-receptor properties under influence of an external electric field.
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| Year of publication | 2014 |
| Type | Appeared in Conference without Proceedings |
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| Citation | |
| Description | Graphene, the carbon monolayer, can be considered as a large aromatic area and can be used as receptor for binding ions. Ions in general interact with the aromatic species via electrostatic charge-quadrupole and charge-induced dipole interactions.1 Thus, quadrupole and polarizability in perpendicular direction to the graphene surface are the most crucial quantities affecting the ability to bind the ions.1 In this work we employed Density Functional Theory, DFT, method to unravel the behavior of alkali cations and halide anions complexed with four different coronene molecules, which served as model building blocks of graphene. In this study an external electric field (EEF) perturbation is applied either in the “favorable” direction, which pushed the ion towards the receptor or in the “unfavorable” direction which pulled the ion from the receptor. By varying the strength of the EEF between -0.0100 and +0.0100 a.u. in increments of 0.0010 a.u. we were able to monitor the process in which the complexed ion dissociated from the ion-receptor. Careful evaluation of the interaction energies2 along with analysis of the optimized wavefunctions using Quantum Theory of “Atoms in Molecules” allowed us to interpret the mechanism of association/dissociation in terms of binding properties of matter. This process was then put into context with the values of quadrupole moment and the polarizability of respective sheets. |