Selectivity of a Graphene Nanoribbon-Based Trinitrotoluene
Detector: A Computational Assessment
Dana Krepel
Oded Hod
10.1021/acs.jpcc.7b07540.s002
https://acs.figshare.com/articles/dataset/Selectivity_of_a_Graphene_Nanoribbon-Based_Trinitrotoluene_Detector_A_Computational_Assessment/5439829
A computational
study investigating the suitability of zigzag graphene
nanoribbons to serve as selective chemical detectors for trinitrotoluene
is presented. Using lithium adatoms as surface anchoring sites, we
find that chemisorption of different chemical precursors serving in
the trinitrotoluene synthesis process induces unique and distinguishable
fingerprints on the electronic structure of the underlying nanoribbon.
Furthermore, mixed adsorption of trinitrotoluene and its various chemical
precursors may allow the determination of the specific synthesis route
used to produce this commonly used explosive material. The understanding
of the contaminant adsorption process gained in this study suggests
that lithium-decorated graphene nanoribbons may serve as selective
chemical detectors.
2017-09-05 00:00:00
Graphene Nanoribbon-Based Trinitrotoluene Detector
contaminant adsorption process
chemical detectors
trinitrotoluene synthesis process
zigzag graphene nanoribbons
lithium-decorated graphene nanoribbons
chemical precursors