Overlap effects on electron transmission through ...

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Title Overlap effects on electron transmission through doped molecular wires
Author(s) Kenneth W. Sulston, S. G. Davison
Journal Physical Review B
Date 2003
Volume 67
Issue 19
Start page 195326
End page 195326
Abstract The electron transmission properties of a molecular wire, containing a single impurity, are investigated in the context of the tight-binding approximation. The inclusion of overlap gives rise to nonorthogonal orbitals, whose treatment requires a tensorial formalism to obtain the Green function arising in the Lippmann-Schwinger equation approach to the transmission probability T(E). The presence of overlap has profound effects on the T(E) curves. In particular, two antiresonances appear, which are governed by different conditions. The T(E) behavior, throughout the parametric space in question, is described in detail. It is clear that a viable theory of electron transmission should take account of overlap. The tensorial procedure, adopted here, provides a direct means of doing so.

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