Theoretical investigation of planar square carbon allotrope and its hydrogenation
| Autor: | Deepashri Saraf, Andrey Tokarev, Bhalchandra S. Pujari |
|---|---|
| Rok vydání: | 2012 |
| Předmět: |
Phonon
Binding energy Molecular Conformation chemistry.chemical_element Electrons Molecular physics Square (algebra) Metal Planar Electrochemistry General Materials Science Chemistry Physical Chemistry Hydrogen Bonding Condensed Matter Physics Carbon Crystallography Models Chemical Metals visual_art visual_art.visual_art_medium Bravais lattice Graphite Density functional theory Electronics Software Hydrogen |
| Zdroj: | Journal of Physics: Condensed Matter. 24:175501 |
| ISSN: | 1361-648X 0953-8984 |
| Popis: | Using 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 6.7 eV and it also satisfies the Born stability criteria. Yet our phonon calculations show that it may only be considered as quasi-stable. |
| Databáze: | OpenAIRE |
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