Distributed response analysis of conductive behavior in single molecules.

in het Panhuis, Marc; Munn, Robert W; Popelier, Paul L A; Coleman, Jonathan N; Foley, Brian; Blau, Werner J · Proc Natl Acad Sci U S A · 2002

basic_science · Level V

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Abstract

The ab initio computational approach of distributed response analysis is used to quantify how electrons move across conjugated molecules in an electric field, in analogy to conduction. The method promises to be valuable for characterizing the conductive behavior of single molecules in electronic devices.