Diamond: electronic ground state of carbon at temperatures approaching 0 K.

@article{Grochala2014DiamondEG,
  title={Diamond: electronic ground state of carbon at temperatures approaching 0 K.},
  author={Wojciech Grochala},
  journal={Angewandte Chemie},
  year={2014},
  volume={53 14},
  pages={
          3680-3
        }
}
  • W. Grochala
  • Published 2014
  • Materials Science, Medicine
  • Angewandte Chemie
The relative stability of graphite and diamond is revisited with hybrid density functional theory calculations. The electronic energy of diamond is computed to be more negative by 1.1 kJ mol(-1) than that of graphite at T=0 K and in the absence of external pressure. Graphite gains thermodynamic stability over diamond at 298 K only because of the differences in the zero-point energy, specific heat, and entropy terms for both polymorphs. 
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References

SHOWING 1-10 OF 56 REFERENCES
Structural theory of graphite and graphitic silicon
The graphitic phases of C and Si are studied with the use of the pseudopotential local-density-functional approach. For graphite, good agreement with experiment is obtained for the in-plane latticeExpand
On the correlation energy of graphite
The correlation energy per atom of a graphite layer is determined by means of increments obtained in ab initio calculations for aromatic molecules with various numbers of correlated localized σ and πExpand
Diamond‐Graphite Equilibrium Line from Growth and Graphitization of Diamond
Diamond growth occurs at high temperatures and pressures in the presence of certain molten metals which serve as solvent catalysts. The zones of pressure and temperature in which diamond growthExpand
Thermal Expansion Coefficient of Synthetic Diamond Single Crystal at Low Temperatures
The lattice parameter of synthetic diamond single crystals has been measured in the range 4.2-320 K by the X-ray diffraction method. The lattice parameter is found to be nearly constant between 4.2Expand
Hypothetical hard structures of carbon with cubic symmetry
In this work we performed ab initio pseudopotential, density functional calculations of the structure and electronic properties of two hypothetical carbon structures with cubic symmetry: C6 bcc, bodyExpand
Heat Capacity of Diamond at High Temperatures
The enthalpy of gem diamonds has been measured from 273° to 1073°K using a ``drop'' method and a Bunsen ice calorimeter. The derived heat‐capacity values, which are believed to be accurate to ±0.5%,Expand
Thermodynamic stability of boron: the role of defects and zero point motion.
TLDR
D density functional calculations in the generalized gradient approximation are used to study a broad range of possible beta-rhombohedral structures containing interstitial atoms and partially occupied sites within a 105 atoms framework, finding the two most stable structures are practically degenerate in energy and semiconducting. Expand
Symmetry-broken crystal structure of elemental boron at low temperature
The crystal structure of boron is unique among chemical elements, highly complex, and imperfectly known. Experimentalists report the �-rhombohedral (black) form is stable over all temperatures fromExpand
n-diamond: an intermediate state between rhombohedral graphite and diamond?
A powder sample of n-diamond (new-diamond) synthesized from Fe-catalysed carbon black was investigated using the x-ray diffraction (XRD) technique. Based on the analysis and simulation of the peakExpand
ERRATUM: A theoretical study of the smallest tetrahedral carbon schwarzites
We present a tight-binding molecular-dynamics investigation on the structural, elastic and electronic properties of the smallest periodic tetrahedral carbon schwarzites fcc-(C28)2, fcc-(C36)2 andExpand
...
1
2
3
4
5
...