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DFT and TD-DFT studies on the electronic and optical properties of explosive molecules adsorbed on boron nitride and graphene nano flakes
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Structure and Molecular Biology.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2015 (English)In: RSC Advances, ISSN 2046-2069, E-ISSN 2046-2069, Vol. 5, no 6, 4599-4608 p.Article in journal (Refereed) Published
Abstract [en]

The adsorption characteristics of explosive molecules: RDX, TATP, HMTD, TNT, HMX and PETN with boron nitride (BN) and graphene (G) flakes have been investigated using first principles density functional theory (DFT). It has been found that the binding between BN flakes and the explosive molecules is stronger than that with G flakes due to higher charge transfer in the BN-complexes. The energy decomposition analysis indicates that the dispersive interaction is the most dominant one. The optical properties and the nature of electronic transitions of BN and G-explosive complexes are studied by time dependent DFT (TD-DFT). It is observed that the strong interaction with BN flakes quenches the optical spectra by a significant amount whereas the graphene flakes leave the spectra almost unperturbed. Our findings of differential characteristics of 2D flakes will be useful for the designing of nanomaterials for the detection of aromatic and nonaromatic explosive molecules.

Place, publisher, year, edition, pages
2015. Vol. 5, no 6, 4599-4608 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-241952DOI: 10.1039/c4ra11314dISI: 000346570300086OAI: oai:DiVA.org:uu-241952DiVA: diva2:782166
Available from: 2015-01-20 Created: 2015-01-19 Last updated: 2017-12-05Bibliographically approved

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Vovusha, HakkimSanyal, Biplab

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