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Beilstein J. Nanotechnol. 2012, 3, 40–51, doi:10.3762/bjnano.3.5
Figure 1: Spectral functions A(E) = −(1/π)Tr{G(E)} at room temperature for gas-phase benzene (top panel) and ...
Figure 2: Calculated van der Waals contribution to the binding energy of benzene adsorbed on a Pt(111) surfac...
Figure 3: The trace of Γα for a Pt electrode in contact with a benzene molecule. Nine total basis states of t...
Figure 4: Eigenvalue decomposition of an ensemble of Γα matricies, showing that each lead–molecule contact ha...
Figure 5: The distribution of charging energy (top panel) and Tr{Γ} (bottom panel) over the ensemble describ...
Figure 6: Calculated conductance histogram for the ensemble over bonding configurations and Pt surfaces. The ...
Figure 7: The calculated eigenvalue distributions for an ensemble of 1.74 × 105 (2000 bonding configurations ...
Figure 8: The calculated average total transmission averaged over 2000 bonding configurations through a Pt–be...
Figure 9: The calculated Fano factor F distribution for the full ensemble of 1.74 × 105 Pt–benzene–Pt junctio...
Beilstein J. Nanotechnol. 2011, 2, 862–871, doi:10.3762/bjnano.2.95
Figure 1: An example of a Hückel model for a four-site molecule, the numbering of the sites corresponds to th...
Figure 2: Examples of molecular structures (top) and the corresponding model systems (bottom) for true cross-...
Figure 3: The transmission through three model cross-conjugated molecules calculated using Hückel theory. In ...
Figure 4: The chemical structure (inset top), space-filling model (inset bottom) and transmission for the 2cc...
Figure 5: The local π-transmission (contributions to the transmission between pairs of atoms) for the species...
Figure 6: A modified Hückel model for 2cc with first- (solid), second- (dashed) and third- (dashed-dot) neare...
Figure 7: The chemical structure (inset top), space-filling model (inset bottom) and transmission for the 2cc...
Figure 8: The chemical structure (inset top), space-filling model (inset bottom) and transmission for the 2cc...
Figure 9: The same systems as calculated in Figure 3, but calculated by using the MDE many-body method. In both 2cc a...