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Theory of molecular conductance using a modular approach

Author(s): Hsu, Liang-Yan; Rabitz, Herschel

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dc.contributor.authorHsu, Liang-Yan-
dc.contributor.authorRabitz, Herschel-
dc.date.accessioned2020-10-30T18:35:51Z-
dc.date.available2020-10-30T18:35:51Z-
dc.date.issued2016-12-21en_US
dc.identifier.citationHsu, Liang-Yan, Rabitz, Herschel. (2016). Theory of molecular conductance using a modular approach. JOURNAL OF CHEMICAL PHYSICS, 145 (10.1063/1.4972131en_US
dc.identifier.issn0021-9606-
dc.identifier.urihttp://arks.princeton.edu/ark:/88435/pr1t519-
dc.description.abstractThis study probes the correlation between the conductance of a molecular wire (the property of a whole system) and its constituent backbone units (modules). By using a tight-binding Hamiltonian combined with single-particle Green’s functions, we develop an approach that enables an estimate of a conductance decay constant in terms of the Hamiltonians of molecular backbone units and the couplings between two nearest-neighbor units in the off-resonant tunneling regime. For demonstration, we examine several representative molecular systems in a framework of the Huckel model (the simplest atomistic-level model). The Huckel model can be reduced to a single-orbital-per-site formulation [A. Nitzan, Annu. Rev. Phys. Chem. 52, 681 (2001)], and each energy level in the single-orbital-per-site picture can be expressed in an explicit form including the synergistic effect of all molecular orbitals of a molecular backbone unit. Based on the proposed approach, we show the correspondence between the complete destructive quantum interference and an infinite injection gap and derive the preconditions of the modified Simmons equation and the rule of intramolecular series circuits. Published by AIP Publishing.en_US
dc.format.extent234702-1 -234702-12en_US
dc.language.isoen_USen_US
dc.relation.ispartofJOURNAL OF CHEMICAL PHYSICSen_US
dc.rightsFinal published version. Article is made available in OAR by the publisher's permission or policy.en_US
dc.titleTheory of molecular conductance using a modular approachen_US
dc.typeJournal Articleen_US
dc.identifier.doidoi:10.1063/1.4972131-
dc.date.eissued2016-12-16en_US
dc.identifier.eissn1089-7690-
pu.type.symplectichttp://www.symplectic.co.uk/publications/atom-terms/1.0/journal-articleen_US

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