Evaluation of Charge and Energy Storage in Molecular Nanocapacitors.

A model is presented herein for the evaluation of stored charge and energy in molecular-scale capacitors composed of parallel nanosheets. In this model, the nanocapacitor is exposed to an external electric field, and the charging process is considered as a three-stage mechanism, including isolated, exposed, and frozen stages, where each stage possesses its own Hamiltonian and wavefunction. In this way, the third stage's Hamiltonian is the same as that of the first stage, while its wavefunction is frozen to that of the second stage, and consequently, stored energy can be calculated as the expectation value of second stage's wavefunction with respect to the first stage's Hamiltonian. Electron density is then integrated over half-space, i.e., the space separated by a virtual plane located at the middle and parallel to electrodes, to reveal stored charge on nanosheets. The formalism is applied to two parallel hexagonal graphene flakes as nanocapacitor's electrodes, and results are compared with experimental values of similar systems.