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Lithium and calcium carbides with polymeric carbon structures
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Condensed Matter Theory Group, Department of Physics and Astronomy, Uppsala University, SE-751 20 Uppsala, Sweden .
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Condensed Matter Theory Group, Department of Physics and Astronomy, Uppsala University, SE-751 20 Uppsala, Sweden .
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2013 (English)In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 52, no 11, 6402-6406 p.Article in journal (Refereed) Published
Abstract [en]

We studied the binary carbide systems Li2C2 and CaC2 at high pressure using an evolutionary and ab initio random structure search methodology for crystal structure prediction. At ambient pressure Li2C2 and CaC2 represent salt-like acetylides consisting of C2 2- dumbbell anions. The systems develop into semimetals (P3Ì...m1-Li2C2) and metals (Cmcm-Li2C2, Cmcm-CaC2, and Immm-CaC2) with polymeric anions (chains, layers, strands) at moderate pressures (below 20 GPa). Cmcm-CaC2 is energetically closely competing with the ground state structure. Polyanionic forms of carbon stabilized by electrostatic interactions with surrounding cations add a new feature to carbon chemistry. Semimetallic P3Ì...m1-Li2C 2 displays an electronic structure close to that of graphene. The π* band, however, is hybridized with Li-sp states and changed into a bonding valence band. Metallic forms are predicted to be superconductors. Calculated critical temperatures may exceed 10 K for equilibrium volume structures.

Place, publisher, year, edition, pages
2013. Vol. 52, no 11, 6402-6406 p.
Keyword [en]
Crystal-Structure Prediction, Superconductivity, Transition, Alkali, Metals, Graphite
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-134263DOI: 10.1021/ic4002219ISI: 000320015700020Scopus ID: 2-s2.0-84878663658OAI: oai:DiVA.org:kth-134263DiVA: diva2:665849
Funder
Swedish Research Council, 2010-4827 2012-4379
Note

QC 20131121

Available from: 2013-11-21 Created: 2013-11-20 Last updated: 2017-12-06Bibliographically approved

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