1 article(s) from Thygesen, Kristian S.
(a) Supercell used to model the gold/alkanediamine junctions. Similar supercells were used for n = ...
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(a) Isosurfaces for the HOMO and HOMO−2 orbitals of the C6-alkanediamine molecule. (b) HOMO and HOM...
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Change in the correlation energy of the HOMO and HOMO–2 energy levels when the molecules are taken ...
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The molecular valence-band edge (or HOMO) as a function of coverage for an n = 6 alkane. The number...
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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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Calculated conductance plotted as a function of the molecular length for a coverage corresponding t...
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Beilstein J. Nanotechnol. 2011, 2, 746–754, doi:10.3762/bjnano.2.82
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