Theoretical investigation of planar square carbon allotrope and its hydrogenation

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DOIResolve DOI: http://doi.org/10.1088/0953-8984/24/17/175501
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TypeArticle
Journal titleJournal of Physics: Condensed Matter
ISSN0953-8984
Volume24
Issue17
Article number175501
AbstractUsing density functional theory we investigate a novel carbon allotrope SqC: a square planar material that can be more than tetracoordinated. Carbon atoms in this 2D square Bravais lattice form an unusual five-center four-electron bond with neighboring four carbon atoms (tetracoordination). Such an electron-deficient bonding leaves an empty orbital which enables penta- or hexa-coordinated carbon atom. Indeed, our simulations demonstrate such penta- and hexa-coordinated configurations upon partial and complete hydrogenation, respectively. Surprisingly, in all the forms SqC shows the metallic character. SqC has the binding energy of 6.7eV and it also satisfies the Born stability criteria. Yet our phonon calculations show that it may only be considered as quasi-stable.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada (NRC-CNRC); National Institute for Nanotechnology
Peer reviewedYes
NPARC number21270255
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Record identifier0b565d49-31ce-4dc6-9b48-96ffb6c9f6b9
Record created2014-01-16
Record modified2016-05-09
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