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Carbon nitride frameworks and dense crystalline polymorphs
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SYSNO ASEP 0463973 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Carbon nitride frameworks and dense crystalline polymorphs Author(s) Pickard, C. J. (GB)
Salamat, A. (US)
Bojdys, Michael J. (UOCHB-X)
Needs, R. J. (GB)
McMillan, P. F. (GB)Article number 094104 Source Title Physical Review B. - : American Physical Society - ISSN 2469-9950
Roč. 94, č. 9 (2016)Number of pages 10 s. Language eng - English Country US - United States Keywords triazine-based frameworks ; solid-state NMR ; high pressure Subject RIV CF - Physical ; Theoretical Chemistry Institutional support UOCHB-X - RVO:61388963 UT WOS 000382719300001 EID SCOPUS 84990924585 DOI 10.1103/PhysRevB.94.094104 Annotation 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 P4(3)2(1)2 containing mixed sp(2) and sp(3) bonding, that we have produced experimentally and recovered to ambient conditions. As pressure is increased a sequence of structures with fully sp(3)-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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2017
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