Abstract:
:Although very few measurements have appeared in the open literature and there seems to be a controversy about the existence of the NDR phenomenon in molecules, the prospects of building such systems have attracted significant attention. In the work reported in this paper we used a model based on DFT calculations of the electronic structure of the 2'-amino-4,4'-di(ethynylphenyl)-5'-nitro-1-benzenethiolate molecule (previously reported to exhibit NDR behavior) in a capacitor-like electric field that mimics the potential spatial profile of the junction. Our results suggest that in these systems, there seems to be a correlation between a substantial charge density rearrangement of the neutral bridge at a threshold voltage and the NDR behavior observed in previous experiments. Our results highlight the importance of inclusion of the field in the study of electrified interfaces. We applied this model to a fluorine-substituted conjugated diethynylphenyl molecule and found that these calculations predict similar behavior. Results based on extended system calculations, including electrode-molecule interactions, confirm the validity of the model based on the isolated molecule and suggest the use of these simple models to rationally design molecular devices with similar switching characteristics.
journal_name
Ann N Y Acad Scijournal_title
Annals of the New York Academy of Sciencesauthors
Simón-Manso Y,Gonzalez C,Mujica V,Aray Y,Marquez Mdoi
10.1196/annals.1292.004subject
Has Abstractpub_date
2003-12-01 00:00:00pages
68-81eissn
0077-8923issn
1749-6632journal_volume
1006pub_type
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