Understanding a Bisferrocene Molecular QCA Wire - Field-Coupled Nanocomputing: Paradigms, Progress, and Perspectives - page 316

Fig. 15. Stage II - post-processing: from ab-initio to device level figures of merit.
Fig. 16. Definition of the aggregated charge for each dot (Color figure online).
system of point charges. In Fig. 16 , only the three dots are considered to model
the charge distribution of the molecule and so the bis-ferrocene is modeled with
three charges (Q1, Q2 and Q3) corresponding to the three dots (Dot1, Dot2
and Dot3, respectively). This is because the atomic charge itself is a theoretical
approximation used to easily demonstrate the charge distributed on the molecule
instead of an exact physical quantity. Although since the definition of aggregated
charge is generated by means of summing the atomic charge in a particular way, it
could demonstrate the charge distribution inside a molecule from a macroscopic
point of view and at the same time, from the point of view of an application,