Computation Aided Design in Molecular Nanotechnology
نویسندگان
چکیده
We use quantum mechanics to characterize the structure and current-voltage (I-V) performance of the Stoddart-Heath rotaxane-based programmable electronic switch. We find that the current when the ring is on the DNP is 37~58 times the current when the ring is on the TTF, in agreement with experiment (ratio of 10 to 100). The basis is now established for iterative experimental-theoretical efforts to optimize systems for molecule based electronics which we illustrate by predicting the effect of adding a group such as CN group to the rotaxane. Figure for Table of
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