Effective field theory of interacting π electrons

TY - JOUR

T1 - Effective field theory of interacting π electrons

AU - Barr, J.D.

AU - Stafford, C.A.

AU - Bergfield, Justin Philip

PY - 2012/9/4

Y1 - 2012/9/4

N2 - We develop a π-electron effective field theory (π-EFT) wherein the two-body Hamiltonian for a π-electron system is expressed in terms of three effective parameters: the π-orbital quadrupole moment, the on-site repulsion, and a dielectric constant. As a first application of this π-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 π-EFT to calculate the differential conductance spectrum of the prototypical benzenedithiol-Au single-molecule junction and the π-electron contribution to the van der Waals interaction between benzene and a metallic electrode.

AB - We develop a π-electron effective field theory (π-EFT) wherein the two-body Hamiltonian for a π-electron system is expressed in terms of three effective parameters: the π-orbital quadrupole moment, the on-site repulsion, and a dielectric constant. As a first application of this π-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 π-EFT to calculate the differential conductance spectrum of the prototypical benzenedithiol-Au single-molecule junction and the π-electron contribution to the van der Waals interaction between benzene and a metallic electrode.

U2 - 10.1103/PhysRevB.86.115403

DO - 10.1103/PhysRevB.86.115403

M3 - Journal article

SN - 2469-9950

VL - 86

JO - Physical Review B

JF - Physical Review B

IS - 11

M1 - 115403

ER -