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A theoretical study of molecular conduction. III. A nonequilibrium-Green’s-function-based Hartree-Fock approach
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10.1063/1.2177652
/content/aip/journal/jcp/124/11/10.1063/1.2177652
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/11/10.1063/1.2177652

Figures

Image of FIG. 1.
FIG. 1.

Molecular conduction between leads and .

Image of FIG. 2.
FIG. 2.

Electron occupation of orbitals in a molecule connected to semi-infinite electrodes.

Image of FIG. 3.
FIG. 3.

SCF loop in the NEGF-based HF approach.

Image of FIG. 4.
FIG. 4.

Coordinates in our calculations.

Image of FIG. 5.
FIG. 5.

Change of total charges on .

Image of FIG. 6.
FIG. 6.

Relationship between HOMO energy and chemical potentials of the electrodes.

Image of FIG. 7.
FIG. 7.

Change of energy of molecule according to the applied bias.

Image of FIG. 8.
FIG. 8.

Change of HOMO energy according to the applied bias.

Image of FIG. 9.
FIG. 9.

Potential energies of at a bias voltage of : (a) by EGF for surface, (b) by EGF for surface, (c) by NEGF for surface, and (d) by NEGF for surface.

Image of FIG. 10.
FIG. 10.

Theoretical currents through benzenedithiol and conductance (a) by EGF- and (b) NEGF-based HF approaches.

Tables

Generic image for table
Table I.

Mulliken charges on .

Generic image for table
Table II.

Relationship between HOMO energy and chemical potentials of electrodes.

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/content/aip/journal/jcp/124/11/10.1063/1.2177652
2006-03-20
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A theoretical study of molecular conduction. III. A nonequilibrium-Green’s-function-based Hartree-Fock approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/11/10.1063/1.2177652
10.1063/1.2177652
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