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Reconstructed graphene nanoribbon as a sensor for nitrogen based molecules

Jaiswal, Neeraj; Kovačević, Goran; Pivac, Branko (2015) Reconstructed graphene nanoribbon as a sensor for nitrogen based molecules. Applied Surface Science, 357 . pp. 55-59. ISSN 0169-4332

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The usage of reconstructed zigzag graphene nanoribbon (RZGNR) as a sensor for nitrogen based chemicals is being analyzed. The principle of sensing is based on reaction of nitrogen atom with the edge of RZGNR, which causes a measurable change in electrical properties of the nanoribbon. In order to characterize the RZGNR based sensor, reaction mechanisms of a graphene nanoribbon with an ammonia molecule (NH3 ) are analyzed in detail by using ab initio and DFT calculations. Ammonia molecule reacts with RZGNR via a two stage reaction. The first stage represents the rate limiting step of the entire reaction and produces a reaction intermediate. The reaction intermediate undergoes proton transfer as a second stage reaction in order to form energetically stable product. The negative differential resistance (NDR) behavior was noticed in our model of RZGNR. Upon reaction with the NH 3 molecule, the electronic properties of RZGNR are significantly modified and the observed NDR behavior disappears. Present findings show that adsorption of guest NH3 molecule can be sensed by the change in current passing through the ribbons.

Item Type: Article
Uncontrolled Keywords: graphene nanoribbon; reaction mechanism; conductivity; density of states; DFT, MP2
Subjects: NATURAL SCIENCES > Physics > Condensed Matter Physics
NATURAL SCIENCES > Chemistry > Theoretical Chemistry
Divisions: Division of Materials Chemistry
Project titleProject leaderProject codeProject type
Poluvodičke kvantne strukture za napredne sklopove-QD STRUCTURESBranko PivacIP-11-2013-6135HRZZ
Depositing User: Goran Kovačević
Date Deposited: 20 Jan 2017 08:44

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