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One-dimensional polymeric carbon structure based on five-membered rings in alkaline earth metal dicarbides BeC2 and MgC2
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
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2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 82, no 12, 125439- p.Article in journal (Refereed) Published
Abstract [en]

We studied five alkaline earth dicarbide systems MAEC2 (where M-AE = Be-Ba) by using ab initio random structure search. For BeC2 and MgC2, the lowest energy and dynamically stable configuration consists of five-membered carbon rings connected to each other via an individual carbon atom, stabilized through the donation of electrons from the surrounding alkaline earth ions. For CaC2, SrC2, and BaC2, our study shows that the chain crystal structure is more stable than the predicted structure due to strains induced by the increasing size of alkaline earth metal ions. The reaction energies of the typical synthesis pathway are comparable to those calculated for the experimental reaction of the known chain-type structure. Finally, the proposed structure should be optically distinguishable due to a significantly narrower band gap.

Place, publisher, year, edition, pages
2010. Vol. 82, no 12, 125439- p.
Keyword [en]
CRYSTAL-STRUCTURE, AB-INITIO, ELECTRONIC-STRUCTURE, MOLECULAR-STRUCTURE, MC2 M, CYCLOPENTENE, CATALYSTS, NANOSTRUCTURES, STABILITY, CHEMISTRY
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Natural Sciences
Identifiers
URN: urn:nbn:se:kth:diva-26673DOI: 10.1103/PhysRevB.82.125439ISI: 000282009000006Scopus ID: 2-s2.0-77957744506OAI: oai:DiVA.org:kth-26673DiVA: diva2:373571
Note
QC 20101201Available from: 2010-12-01 Created: 2010-11-26 Last updated: 2017-12-12Bibliographically approved

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