Effective field theory of interacting pi electrons

Article

关键词: SINGLE-MOLECULE CIRCUITS;    PHOTOELECTRON-SPECTRA;    ANGULAR-DISTRIBUTIONS;    ABSORPTION-SPECTRA;    OPTICAL-ABSORPTION;    BENZENE;    TRANSMISSION;    CONDUCTANCE;    SURFACE;    STATES;   

DOI  :  10.1103/PhysRevB.86.115403

来源: SCIE

【 摘 要 】

We develop a pi-electron effective field theory (pi-EFT) wherein the two-body Hamiltonian for a pi-electron system is expressed in terms of three effective parameters: the pi-orbital quadrupole moment, the on-site repulsion, and a dielectric constant. As a first application of this pi-EFT, we develop a model of screening in molecular junctions based on image multipole moments, and use this to investigate the reduction of the HOMO-LUMO gap of benzene. Beyond this, we also use pi-EFT to calculate the differential conductance spectrum of the prototypical benzenedithiol-Au single-molecule junction and the pi-electron contribution to the van der Waals interaction between benzene and a metallic electrode.

【 授权许可】

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