Electronic transmission of benzene metallic junctions: Reliability range of perturbation values
نویسندگان
1 Department of Chemistry, Payame Noor University, P.O. Box 19395-4697, Tehran, Iran
2 Department of Chemistry, Payame Noor University, P.O. Box 19395-4697, Tehran, Iran
3 Department of Chemistry, Payame Noor University, P.O. Box 19395-4697, Tehran, Iran
4 Department of Chemistry, Payame Noor University, P.O. Box 19395-4697, Tehran, Iran
5 Department of Chemistry, Payame Noor University, P.O. Box 19395-4697, Tehran, Iran
6 Department of Chemistry, Payame Noor University, P.O. Box 19395-4697, Tehran, Iran
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چکیده
In this paper, the electronic transmission of an electrode-benzene-electrode system using equilibrium Green's and rst order perturbation theory is investigated. The e ect of di erent values of perturbation on substitution of the electrode into the di erent atomic sites is presented. The range of the perturbation values are from zero to the energy gap between the highest occupied and the lowest unoccupied molecular orbitals. Our calculations indicate that increasing the perturbation value does not greatly a ect the case where the connection is with maximum transmission (para), whereas, doing likewise for the case of minimum transmission (ortho), we nd a much more sensitive transmission response.
