Atomic, molecular and chemical physics Pt–PDI–Pt junction
Institute of Physics
Zhang R, Ma G, Bai M, Sun L, Rungger I, Shen Z, Sanvito S, Hou S, Electronic transport calculations for the conductance of Pt-1,4-phenylene diisocyanide-Pt molecular junctions., Nanotechnology, 21, 15, 2010, 155203
Nanotechnology; 21; 15;
The low-bias transport properties of a single 1,4-phenylene diisocyanide (PDI) molecule
connected to two platinum (Pt) electrodes are investigated using a self-consistent ab initio
approach that combines the non-equilibrium Green’s function formalism with density
functional theory. Our calculations demonstrate that the zero-bias conductance of an
asymmetric Pt–PDI–Pt junction, where the PDI molecule is attached to the atop site at one
Pt(111) electrode and to a Pt adatom at the other, is 2.6
G0 , in good agreement with the
experimental value (3
G0 ) measured with break junctions. Although the highest
occupied and the lowest unoccupied molecule orbitals in PDI are both π -type, delocalized
along the entire molecule, their electronic coupling with the highly conducting states of the Pt
electrode is blocked at the atop site, leading to the small transmission. This indicates that more
efﬁcient electronic contacts are needed to fabricate molecular devices with a high conductance
using Pt electrodes and aromatic isocyanides such as PDI.
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