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Efficient conducting channels formed by the π-π stacking in single [2,2]paracyclophane molecules
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10.1063/1.3692184
/content/aip/journal/jcp/136/10/10.1063/1.3692184
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/10/10.1063/1.3692184

Figures

Image of FIG. 1.
FIG. 1.

The optimized atomic structure (a) and frontier molecular orbitals ranging from HOMO-3 to LUMO+3 (b) of [2,2] paracyclophane in the D2 symmetry.

Image of FIG. 2.
FIG. 2.

(a) The optimized atomic structure of the symmetric Au-[2,2]paracyclophane-Au junction, (b) energy-dependent transmission function together with the projected transmission onto frontier molecular orbitals of [2,2]paracyclophane, the LDOS of the Au adatom on the Au(111) surface before (c) and after (d) the [2,2]paracyclophane molecule attached.

Image of FIG. 3.
FIG. 3.

The equilibrium transmission spectrum of the asymmetric Au-[2,2]paracyclophane-Au junction. The transmission spectrum of the symmetric Au-[2,2]paracyclophane-Au junction is also given for comparison.

Image of FIG. 4.
FIG. 4.

The equilibrium transmission spectra of the symmetric Au-[3,3]paracyclophane-Au and Au-[4,4]paracyclophane-Au junctions. The transmission spectrum of the symmetric Au-[2,2]paracyclophane-Au junction is also given for comparison.

Image of FIG. 5.
FIG. 5.

(a) The equilibrium transmission spectrum of the symmetric Pt-[2,2]paracyclophane-Pt junction calculated with the PBE GGA functional, together with the projected transmission onto frontier molecular orbitals of [2,2]paracyclophane; the LDOS of the Pt adatom on the Pt(111) surface before (b) and after (c) the [2,2]paracyclophane molecule attached, (d) the equilibrium transmission spectrum of the same junction calculated with the ASIC scheme.

Image of FIG. 6.
FIG. 6.

Individual conductance traces for the [2,2]paracyclophane molecule with two electrodes, gold (a) and platinum (c); the corresponding conductance histograms with the gold (b) and platinum (d) electrodes, in which the peaks are fitted with a GAUSSIAN function.

Tables

Generic image for table
Table I.

Typical geometrical parameters of [2,2]paracyclophane with the D2 symmetry, the bond distances are in units of Angstrom.

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/content/aip/journal/jcp/136/10/10.1063/1.3692184
2012-03-08
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Efficient conducting channels formed by the π-π stacking in single [2,2]paracyclophane molecules
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/10/10.1063/1.3692184
10.1063/1.3692184
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