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In this geometrical setup, the system is mirror symmetric. Although the two leads are simply assumed to be coupled to the para positions of the benzene, the model parameters used actually consider the cases (such as the systems including S atoms instead of H atoms) which are well connected to metal electrodes. Thus, the present system would be applicable to phenylene-based systems. The contact problem is an important issue to be solved in future, but not a current issue in this communication.
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53
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gap (2.12 eV).
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