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.
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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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