Abstract
ABSTRACT The modelling of semi-conductor elements in molecular electronics as an emerging technological field requires further development. Using circuit elements, a typical model is presented in this paper. Taking the advantage of this model, a pyridine derivative molecular diode is modelled and the theory behind the components of the molecule model is explained. Subsequently, the physical properties of the proposed pyridine derivative molecular diode, including the electric potential drop along the molecule, rectification ratio, diode current, power consumption, transmission spectrum, and electron density along the molecular diode, are investigated. Then, using the molecular diode model, the basic logic gates including AND, OR, NOT, and XOR gates are modelled and using the basic gate model, the modelling of basic reversible molecular logic gates including Feynman, Toffoli, BVF, and Peres gates are implemented. Moreover, a full adder is modelled using the two Peres gate model.
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