Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
1998-07-21
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
23 pages, 11 figures, accepted PRB
Scientific paper
10.1103/PhysRevB.58.10911
We present a theoretical study of electron transport through a molecule connected to two metallic nanocontacts. The system investigated is 1,4 benzene-dithiolate (BDT) chemically bonded to two Au contacts. The surface chemistry is modeled by representing the tips of the Au contacts as two atomic clusters and treating the molecule-cluster complex as a single entity in an extended Huckel tight binding scheme. We model the tips using several different cluster geometries. An ideal lead is attached to each cluster, and the lead to lead transmission is calculated. The role of the molecule-cluster interaction in transport is analyzed by using single channel leads. We then extend the calculations to multi-channel leads that are a more realistic model of the tip's environment. Using the finite-voltage, finite temperature Landauer formula, we calculate the differential conductance for the different systems studied. The similarities and differences between the predictions of the present class of models and recent experimental work are discussed.
Emberly Eldon
Kirczenow} George
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