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1 article(s) from Thygesen, Kristian S.

Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions

Mikkel Strange and
Kristian S. Thygesen

Beilstein J. Nanotechnol. 2011, 2, 746–754, doi:10.3762/bjnano.2.82

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Figure 1: (a) Supercell used to model the gold/alkanediamine junctions. Similar supercells were used for n = ...

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Figure 2: (a) Isosurfaces for the HOMO and HOMO−2 orbitals of the C₆-alkanediamine molecule. (b) HOMO and HOM...

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Figure 3: Change in the correlation energy of the HOMO and HOMO–2 energy levels when the molecules are taken ...

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Figure 4: The molecular valence-band edge (or HOMO) as a function of coverage for an n = 6 alkane. The number...

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Figure 5: The transmission function calculated by GW for a molecular length of n = 2, n = 4 and n = 6 at a co...

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Figure 6: Calculated conductance plotted as a function of the molecular length for a coverage corresponding t...

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Published 09 Nov 2011

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