Abstract

We performed theoretical investigations on electronic transport through carbon atomic chain (CAC) attached to relaxed armchair graphene (ACG) and zigzag graphene (ZZG) electrodes with the use of scattering state formalism implemented in PWSCF code of Quantum Espresso package. Our computed results show that the equilibrium conductance of CAC attached to ZZG‐electrodes tends to zero over a wide energy range covering Fermi energy. Similar behavior of conductance is not seen when ZZG electrodes are replaced by ACG electrodes. CAC connected to ACG electrode is found better conducting as compared to CAC connected to ZZG electrode.

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