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DFT design of polyguanidine - a unique two-dimensional material with high-energy density
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Bogdan Khmelnitsky Cherkasy Natl Univ, Ukraine.
2017 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 115, no 19, p. 2423-2430Article in journal (Refereed) Published
Abstract [en]

We report herein a theoretical prediction and characterisation of a new two-dimensional (2D) material based on energetic polyguanidine. The structure represents a hexagonal type lattice of the P6/m space group. The material is dynamically and mechanically stable. Highly accurate band structure calculation with hybrid functional HSE06 reveals a tiny direct band gap being equal to 0.181 eV. We provide an additional spectral characterisation of the 2D polyguanidine substance including UV-vis, nuclear magnetic resonance and nuclear quadrupolar resonance parameters. The electron transport properties of a 26.6 angstrom wide polyguanidine ribbon are calculated in terms of tight-binding density functional theory approach. The predicted 2D material is also analysed by means of Quantum Theory of Atoms in Molecules and the aromatic character of the formed rings is estimated using nucleus-independent chemical shifts quantities.

Place, publisher, year, edition, pages
2017. Vol. 115, no 19, p. 2423-2430
Keyword [en]
2D materials, polyguanidine, nitrogen-rich compounds, high-energy density materials
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-220306DOI: 10.1080/00268976.2017.1321157ISI: 000416508000007OAI: oai:DiVA.org:kth-220306DiVA, id: diva2:1168826
Note

QC 20171221

Available from: 2017-12-21 Created: 2017-12-21 Last updated: 2017-12-21Bibliographically approved

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Minaev, Boris F.

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