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- W2899205731 abstract "We have investigated the ballistic transport for Mn, Fe-porphyrin molecules in contact with Au(111) electrodes by using density functional theory. We show that the information resulted from the projected density of electronic states does not provide a complete picture of the transport mechanism. Instead, we propose a methodology based on the concept of the orbital projected transmissions for selected groups of atoms. We have found that the transmission channels for occupied states can be assigned to short range scattering processes at gold-molecule interface, while for the states above Fermi level the transmission takes place via long range scattering processes. The interplay between these two conduction mechanisms is responsible for the transport path in metal-porphyrin; our model is in qualitative agreement with the existing experimental data on transport pathway on single porphyrin molecules." @default.
- W2899205731 created "2018-11-09" @default.
- W2899205731 creator A5024044461 @default.
- W2899205731 creator A5027166956 @default.
- W2899205731 date "2018-11-23" @default.
- W2899205731 modified "2023-09-24" @default.
- W2899205731 title "Charge transport pathways in metal porphyrin as interplay between long and short range scattering processes" @default.
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- W2899205731 doi "https://doi.org/10.1088/1361-6528/aaed75" @default.
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- W2899205731 hasPublicationYear "2018" @default.
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