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Electron transport through single conjugated organic molecules: Basis set effects in ab initio calculations
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10.1063/1.2770718
/content/aip/journal/jcp/127/14/10.1063/1.2770718
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/14/10.1063/1.2770718
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Structures of two molecular junctions: (a) Au(001)-OPE5-Au(001) and (b) Au(001)-FC-Au(001). Only the extended molecule (device region) is shown, which contains eight atomic layers of the lead surfaces. The lead is a thin Au(001) wire.

Image of FIG. 2.
FIG. 2.

(Color online) Transmission functions of the two molecular junctions shown in Fig. 1: (a) Au(001)-OPE5-Au(001) and (b) Au(001)-FC-Au(001). Different basis sets and the resulting equilibrium conductance (in units of ) are indicated in the legend.

Image of FIG. 3.
FIG. 3.

(Color online) Structure of the Au(111)-BDT-Au(111) junction where the lead is a Au(111) surface. Only the extended molecule (the device region) is shown, which contains four atomic layers of each lead surface. The structures of the other junctions bridged by OPE3, OPE5, and FC molecules are similar and are not shown here.

Image of FIG. 4.
FIG. 4.

Transmission functions of the four junctions with the leads consisting of Au(111) surfaces: (a) Au(111)-BDT-Au(111), (b) Au(111)-OPE3-Au(111), (c) Au(111)-OPE5-Au(111), and (d) Au(111)-FC-Au(111). Basis sets used and the resulting equilibrium conductance (in units of ) are indicated in the legend.

Image of FIG. 5.
FIG. 5.

Decay of conductance with the length of molecule for the BDT, OPE3, and OPE5 series, given by the SZP and DZP calculations. The corresponding values are also listed in the legend (in units of ).

Image of FIG. 6.
FIG. 6.

(Color online) Structures of the junctions bridged by [(a)–(d)] BDT, (e) OPE3, (f) OPE5, and (g) FC molecules, where the lead is a Au(111) surface and the molecule-lead connection is through an apex Au atom. Only the molecule and the first atomic layer of the lead surface are shown. For the BDT molecular bridge, different metastable configurations are shown in (b)–(d) with the energy difference from the straight connection, (a), listed. For the OPE3, OPE5, and FC molecular bridges, only the most stable configuration is shown, which is similar to the BDT case, shown in (d).

Image of FIG. 7.
FIG. 7.

Transmission functions of the four junctions with the leads consisting of Au(111) surfaces, where the molecule-lead connection is through an apex Au atom: (a) Au(111)-Au-BDT-Au-Au(111), (b) Au(111)-Au-OPE3-Au-Au(111), (c) Au(111)-Au-OPE5-Au-Au(111), and (d) Au(111)-Au-FC-Au-Au(111). Results for both the straight connection and the optimized connection, as given in Fig. 5, are shown. Basis sets used are indicated in the legend. Note the resonance peak around the Fermi energy for the BDT, OPE3, and OPE5 molecule series.

Image of FIG. 8.
FIG. 8.

(Color online) Transmission function of the Au(001)-Au-BDT-Au-Au(001) junction (its structure is shown in the inset) given by a Hartree-Fock calculation, as discussed in the text.

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/content/aip/journal/jcp/127/14/10.1063/1.2770718
2007-10-12
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electron transport through single conjugated organic molecules: Basis set effects in ab initio calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/14/10.1063/1.2770718
10.1063/1.2770718
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