1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Conformations and charge transport characteristics of biphenyldithiol self-assembled-monolayer molecular electronic devices: A multiscale computational study
Rent:
Rent this article for
USD
10.1063/1.1937391
/content/aip/journal/jcp/122/24/10.1063/1.1937391
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/24/10.1063/1.1937391

Figures

Image of FIG. 1.
FIG. 1.

BPDT molecule models employed in (a) the self-assembly process and (b) characteristics calculations. Relevant geometrical variables are tilt angle and torsion angle .

Image of FIG. 2.
FIG. 2.

Top and side views of cell BPDT SAM on the Au(111) electrode in the (a) herringbone and (b) parallel configurations. Color codes: C (grey), H (white), S (yellow), and Au (orange).

Image of FIG. 3.
FIG. 3.

Variation of the FF energy per molecule with respect to the molecular tilt angle defined via S–C axes within the unit-cell herringbone (solid lines) and parallel (dashed lines) BPDT SAM packing configurations. Six layers of Au atoms have been adopted and fixed during the constrained energy minizations.

Image of FIG. 4.
FIG. 4.

Side view of cell BPDT SAM device model in the herringbone configuration. Color codes: C (grey), H (white), S (yellow), Au included as the molecule part in the MGF calculation (orange), Au included as the contact part in the MGF calculation (green), and Au included only in the DFT calculation but excluded in the MGF calculation (sky blue).

Image of FIG. 5.
FIG. 5.

DFT per molecule PDOS of BPDT SAM devices in the (a) herringbone , (b) herringbone , and (c) parallel packing configurations. The solid lines are biphenyl PDOS and the dashed lines are S PDOS.

Image of FIG. 6.
FIG. 6.

DFT PDOS of Au electrode atoms in the surface (solid line), (dashed line), and (dot-dashed line) layers.

Image of FIG. 7.
FIG. 7.

MGF per molecule PDOS of BPDT SAM devices in the (a) herringbone , (b) herringbone , and (c) parallel packing configurations. The solid lines are biphenyl PDOS and the dashed lines are S PDOS.

Image of FIG. 8.
FIG. 8.

Transmission of BPDT SAM devices with herringbone (solid line), (b) herringbone (dashed line), and (c) parallel (dot-dashed line) packing configurations.

Image of FIG. 9.
FIG. 9.

Per molecule characteristics of BPDT SAM devices with herringbone (solids line), herringbone (dashed line), parallel (dot-dashed line) packing configurations.

Tables

Generic image for table
Table I.

Molecular tilt angles (defined via S–S axes) and the average distances between S and the nearest three Au atoms in the herringbone , the herringbone , and the parallel SAM models from FF and PBE-DFT energy minimizations.

Generic image for table
Table II.

Energetic ordering of the herringbone , the herringbone , and the parallel SAM models at the geometries given in Table I. Units are eV per molecule plus accompanying Au atoms that were allowed to relax.

Loading

Article metrics loading...

/content/aip/journal/jcp/122/24/10.1063/1.1937391
2005-06-27
2014-04-16
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Conformations and charge transport characteristics of biphenyldithiol self-assembled-monolayer molecular electronic devices: A multiscale computational study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/24/10.1063/1.1937391
10.1063/1.1937391
SEARCH_EXPAND_ITEM