Electronic transmission of three-terminal pyrene molecular bridge-中国期刊网

摘要 Thispaperinvestigatestheoreticallytheelectronictransmissionspectraofthethreeterminalpyrenemolecularbridgeandthequantumcurrentdistributiononeachbondbythetight-bindingmodelbasedonnonequilibriumGreen'sfunctionandthequantumcurrentdensityapproach,inwhichoneπmolecularorbitalistakenintoaccountpercarbonatomwhentheenergylevelsandHOMO-LUMOgapareobtained.Thetransmissionspectrashowthattheelectronictransmissionofthethreeterminalpyrenemolecularbridgedependsobviouslyontheincidentelectronicenergyandthepyreneeigenenergy.Thesymmetricalandoscillationpropertiesofthetransmissionspectraareillustrated.Anovelplus-minusenergyswitchingfunctionisfound.Thequantumcurrentdistributionshowsthattheloopcurrentsinsidethepyreneareinduced,andsomebondcurrentsaremuchlargerthantheinputandtheoutputcurrents.Thereasonswhytheloopcurrentsandthelargerbondcurrentsareinducedarethephasedifferenceoftheatomicorbitsandthedegeneracyofthemolecularorbits.ThecalculationsillustratethatthequantumcurrentdistributionsareingoodagreementwithKirchhoffquantumcurrentconservationlaw.

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Electronic transmission of three-terminal pyrene molecular bridge

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Electronic transmission of three-terminal pyrene molecular bridge

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