Effective field theory of interacting π electrons

被引：13

作者：

Barr, J. D. ^{[1
]}

Stafford, C. A. ^{[1
]}

Bergfield, J. P. ^{[2
,3
]}

机构：

[1] Univ Arizona, Dept Phys, Tucson, AZ 85721 USA

[2] Univ Copenhagen, Nanosci Ctr, DK-2100 Copenhagen O, Denmark

[3] Univ Copenhagen, Dept Chem, DK-2100 Copenhagen O, Denmark

来源：

PHYSICAL REVIEW B | 2012年 / 86卷 / 11期

关键词：

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

D O I：

10.1103/PhysRevB.86.115403

中图分类号：

T [工业技术];

学科分类号：

08 ;

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.

引用

收藏

页数：11

相关论文

共 70 条

[1] Solidification of gold nanoparticles in carbon nanotubes [J].

Arcidiacono, S ;

Walther, JH ;

Poulikakos, D ;

Passerone, D ;

Koumoutsakos, P .

PHYSICAL REVIEW LETTERS, 2005, 94 (10)

[2]

Baeriswyl D., 1992, Conjugated Conducting Polymers

[3] Probing the chemistry of molecular heterojunctions using thermoelectricity [J].

Baheti, Kanhayalal ;

Malen, Jonathan A. ;

Doak, Peter ;

Reddy, Pramod ;

Jang, Sung-Yeon ;

Tilley, T. Don ;

Majumdar, Arun ;

Segalman, Rachel A. .

NANO LETTERS, 2008, 8 (02) :715-719

[4] An experimental and theoretical study of the valence shell photoelectron spectrum of the benzene molecule [J].

Baltzer, P ;

Karlsson, L ;

Wannberg, B ;

Ohrwall, G ;

Holland, DMP ;

MacDonald, MA ;

Hayes, MA ;

von Niessen, W .

CHEMICAL PHYSICS, 1997, 224 (01) :95-119

[5] Many-body theory of electronic transport in single-molecule heterojunctions [J].

Bergfield, J. P. ;

Stafford, C. A. .

PHYSICAL REVIEW B, 2009, 79 (24)

[6] Bethe Ansatz Approach to the Kondo Effect within Density-Functional Theory [J].

Bergfield, Justin P. ;

Liu, Zhen-Fei ;

Burke, Kieron ;

Stafford, Charles A. .

PHYSICAL REVIEW LETTERS, 2012, 108 (06)

[7] The Number of Transmission Channels Through a Single-Molecule Junction [J].

Bergfield, Justin P. ;

Barr, Joshua D. ;

Stafford, Charles A. .

ACS NANO, 2011, 5 (04) :2707-2714

[8] Giant Thermoelectric Effect from Transmission Supernodes [J].

Bergfield, Justin P. ;

Solis, Michelle A. ;

Stafford, Charles A. .

ACS NANO, 2010, 4 (09) :5314-5320

[9] DMRG evaluation of the Kubo formula -: Conductance of strongly interacting quantum systems [J].

Bohr, D ;

Schmitteckert, P ;

Wölfle, P .

EUROPHYSICS LETTERS, 2006, 73 (02) :246-252

[10] ELECTRON TRANSMISSION STUDY OF THE TEMPORARY NEGATIVE-ION STATES OF SELECTED BENZENOID AND CONJUGATED AROMATIC-HYDROCARBONS [J].

BURROW, PD ;

MICHEJDA, JA ;

JORDAN, KD .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (01) :9-24

← 1 2 3 4 5 6 7 →