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

  title={‘C8 phase’: Supercubane, tetrahedral, BC‐8 or carbon sodalite?},
  author={A. V. Pokropivny and Sebastian Volz},
  journal={physica status solidi (b)},
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… 

New polymorphic types of diamond

The results of calculations by PM3 and LDA-DFT methods of the structure and properties of six new polymorphic types of diamond, in which all atomic sites are crystallographically equivalent, are

Crystalline structure and properties of diamond-like materials

Fullerene is a nano-allotropic carbon form consisting of 3-coordinated atoms [1–3] whose structure complies with the Euler’s rule for convex polyhedrons. The fullerene surface is formed by carbon

Diamond-like phases formed from fullerene-like clusters

The geometrically optimized structure and properties of thirteen diamond-like carbon phases formed by linking or combining fullerene-like clusters (C4, C6, C8, C12, C16, C24, or C48) have been

Cubic C8 : An Observable Allotrope of Carbon?

Ab initio and DFT calculations are used to investigate the structure, electronic properties, spectra and reactivity of cubic C8 , which is predicted to be aromatic according to Hirsch's rule.

A new superhard carbon allotrope: tetragonal C64

A novel superhard carbon allotrope C64 is predicted which is composed of C28 cages. It is porous and exhibits distinct topologies including zigzag 5, 6, 8, 10 and 12-fold carbon rings. The elastic

Tailoring properties of graphene with vacancies

The influence of vacancy defects on the electronic and phonon properties of graphene is studied with the models based on a unit cell of 180 carbon atoms and of 1, 2, 3, 6, and 24 vacancies. Ordered,



Stability and structural, elastic, and electronic properties of 3D-(sp3) carbon allotropes according to DFTB calculations

1 The propensity of carbon atoms to form sp3, sp2, and sp1 hybrid bonds is responsible for the existence of a large number of its allotropic forms. In addition to the known natural carbon allotropes

High-pressure structural and electronic properties of carbon.

  • FahyLouie
  • Physics, Chemistry
    Physical review. B, Condensed matter
  • 1987
The sixfold coordinated structures, simple cubic and \ensuremath{\beta}-tin, are found at low pressure to be kinetically unstable, transforming spontaneously, without an energy barrier, into the cubic diamond structure, suggesting that sixfold coordination of liquid carbon will be unlikely to occur at moderate pressure and temperature.

Modeling the similarities and differences between the sodalite cages (β-cages) in the generic materials

Initially in this review the sodalite framework [T12O24]6− (T=Al, Si] is modeled with regular tetrahedra and disordered T atoms. Equations are given for calculating atomic coordinates from the unit

Structures of diamond-like phases

The diamond-like phases containing carbon atoms with the same degree of hybridization, which is close to sp3, are classified. It is found that twenty such phases can exist, and ten of them are

Theoretical predictions of expanded-volume phases of GaAs

By reducing the (4;2)-connected regular three-dimensional nets of ${\mathrm{AlPO}}_{4}$ zeolites to simply four-connected nets of III-V semiconductors such as GaAs, we introduce a variety of expanded

Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene

Large scientific community has been passionate in understanding different carbon nanostructures for last two decades. In this review, we present the general description of low-dimensional carbon

Production and discovery of fullerites: new forms of crystalline carbon

  • W. KrätschmerD. Huffman
  • Materials Science
    Philosophical Transactions of the Royal Society of London. Series A: Physical and Engineering Sciences
  • 1993
Small carbon grains are assumed to be the carrier of the prominent interstellar ultra violet absorption at 217 nm. To investigate this hypothesis, we produced small carbon particles by evaporating

Micro- and nanocubes of carbon with C8-like and blue luminescence.

A blue-purple Luminescence at room temperature was observed in the cathodoluminescence spectrum of the synthesized single micro- and nanocube of carbon, which exhibited that this unique carbon nanomaterial is a new semiconductor with blue luminescence.

Carbon allotropes: beyond graphite and diamond

Carbon offers unmatched versatility among the elements of the periodic table. Depending on its hybridization state and atomic arrangement, carbon forms the layered semiconductor graphite, the

The rise of graphene.

Owing to its unusual electronic spectrum, graphene has led to the emergence of a new paradigm of 'relativistic' condensed-matter physics, where quantum relativistic phenomena can now be mimicked and tested in table-top experiments.