Skip to Main content Skip to Navigation
Journal articles

‘‘C8 phase’’: Supercubane, tetrahedral, BC-8 or carbon sodalite?

Abstract : With the use of ab initio density‐functional theory (DFT) and electron diffraction calculations, the crystal structures of a carbon ‘C8 phase’ are found. Total energies and electron diffraction patterns are calculated for all possible known to date candidates, namely supercubane, tetrahedral, BC‐8 and sodalite (SOD) structures as nearest neighbours in unit cell size. The results of calculation agree well with only one phase. The structure can be attributed to sp3‐hybridized carbon SOD zeolite with 12 atoms in a unit cell. Carbon sodalite belongs to space group no. 229, with a unit cell of a = 4.34 Å, and a calculated crystal density of 2.927 g/cm3. The existence of a tetrahedral phase (a = 3.86 Å) is discussed. A simple formula of relative structural stability is proposed for all sp3‐hybridized phases with unit cells of 3.5–5.0 Å.
Complete list of metadatas

https://hal-centralesupelec.archives-ouvertes.fr/hal-01285845
Contributor : Sebastian Volz <>
Submitted on : Wednesday, March 9, 2016 - 6:35:41 PM
Last modification on : Friday, July 3, 2020 - 9:28:03 AM

Identifiers

Citation

Alex Pokropivny, Sebastian Volz. ‘‘C8 phase’’: Supercubane, tetrahedral, BC-8 or carbon sodalite?. physica status solidi (b), Wiley, 2012, 249 (9), pp.1704-1708. ⟨10.1002/pssb.201248185⟩. ⟨hal-01285845⟩

Share

Metrics

Record views

190