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We implement a bottom-up multiscale approach for the modeling of defectlocalization in $C_{6n^2}H_{6n}$ islands, i.e. graphene quantum dots with ahexagonal symmetry, by means of density functional and semiempiricalapproaches. Using the \textit{ab initio} calculations as a reference, werecognize the theoretical framework under which semiempirical methods describeadequately the electronic structure of the studied systems and thereon proceedto the calculation of quantum transport within the non-equilibrium Green'sfunction formalism. The computational data reveal an impurity-like behavior ofvacancies in these clusters and evidence the role of parameterization evenwithin the same semiempirical context. In terms of conduction, failure tocapture the proper chemical aspects in the presence of generic localalterations of the ideal atomic structure results in an improper description ofthe transport features. As an example, we show wavefunction localizationphenomena induced by the presence of vacancies and discuss the importance oftheir modeling for the conduction characteristics of the studied structures.

A multiscale study of electronic structure and quantum transport in $C_{6n^2}H_{6n}$-based graphene quantum dots