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Carbon nitride frameworks and dense crystalline polymorphs

Pickard, CJ; Salamat, A; Bojdys, MJ; Needs, RJ; McMillan, PF; (2016) Carbon nitride frameworks and dense crystalline polymorphs. PHYSICAL REVIEW B , 94 (9) , Article 094104. 10.1103/PhysRevB.94.094104. Green open access

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Abstract

We used ab initio random structure searching (AIRSS) to investigate polymorphism in C3N4 carbon nitride as a function of pressure. Our calculations reveal new framework structures, including a particularly stable chiral polymorph of space group P43212 containing mixed sp2 and sp3 bonding, that we have produced experimentally and recovered to ambient conditions. As pressure is increased a sequence of structures with fully sp3-bonded C atoms and three-fold-coordinated N atoms is predicted, culminating in a dense Pnma phase above 250 GPa. Beyond 650 GPa we find that C3N4 becomes unstable to decomposition into diamond and pyrite-structured CN2.

Type: Article
Title: Carbon nitride frameworks and dense crystalline polymorphs
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevB.94.094104
Publisher version: http://doi.org/10.1103/PhysRevB.94.094104
Language: English
Additional information: Copyright © 2016 American Physical Society.
Keywords: Science & Technology, Physical Sciences, Physics, Condensed Matter, Physics, TRIAZINE-BASED FRAMEWORKS, SOLID-STATE NMR, HIGH-PRESSURE, STRUCTURAL-PROPERTIES, RELATIVE STABILITY, SYNTHETIC ROUTES, DIAMOND, CONDENSATION, DIFFRACTION, HYDROGEN
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1495373
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