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2 article(s) from Stafford, Charles A.

Transmission eigenvalue distributions in highly conductive molecular junctions

Justin P. Bergfield,
Joshua D. Barr and
Charles A. Stafford

Beilstein J. Nanotechnol. 2012, 3, 40–51, doi:10.3762/bjnano.3.5

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Figure 1: Spectral functions A(E) = −(1/π)Tr{G(E)} at room temperature for gas-phase benzene (top panel) and ...

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Figure 2: Calculated van der Waals contribution to the binding energy of benzene adsorbed on a Pt(111) surfac...

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Figure 3: The trace of Γ^α for a Pt electrode in contact with a benzene molecule. Nine total basis states of t...

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Figure 4: Eigenvalue decomposition of an ensemble of Γ^α matricies, showing that each lead–molecule contact ha...

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Figure 5: The distribution of charging energy [Graphic 39] (top panel) and Tr{Γ} (bottom panel) over the ensemble describ...

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Figure 6: Calculated conductance histogram for the ensemble over bonding configurations and Pt surfaces. The ...

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Figure 7: The calculated eigenvalue distributions for an ensemble of 1.74 × 10⁵ (2000 bonding configurations ...

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Figure 8: The calculated average total transmission averaged over 2000 bonding configurations through a Pt–be...

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Figure 9: The calculated Fano factor F distribution for the full ensemble of 1.74 × 10⁵ Pt–benzene–Pt junctio...

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Full Research Paper

Published 16 Jan 2012

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When “small” terms matter: Coupled interference features in the transport properties of cross-conjugated molecules

Gemma C. Solomon,
Justin P. Bergfield,
Charles A. Stafford and
Mark A. Ratner

Beilstein J. Nanotechnol. 2011, 2, 862–871, doi:10.3762/bjnano.2.95

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Figure 1: An example of a Hückel model for a four-site molecule, the numbering of the sites corresponds to th...

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Figure 2: Examples of molecular structures (top) and the corresponding model systems (bottom) for true cross-...

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Figure 3: The transmission through three model cross-conjugated molecules calculated using Hückel theory. In ...

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Figure 4: The chemical structure (inset top), space-filling model (inset bottom) and transmission for the 2cc...

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Figure 5: The local π-transmission (contributions to the transmission between pairs of atoms) for the species...

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Figure 6: A modified Hückel model for 2cc with first- (solid), second- (dashed) and third- (dashed-dot) neare...

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Figure 7: The chemical structure (inset top), space-filling model (inset bottom) and transmission for the 2cc...

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Figure 8: The chemical structure (inset top), space-filling model (inset bottom) and transmission for the 2cc...

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Figure 9: The same systems as calculated in Figure 3, but calculated by using the MDE many-body method. In both 2cc a...

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Full Research Paper

Published 29 Dec 2011

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