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Träfflista för sökning "WFRF:(Dubrovinsky Leonid) ;lar1:(liu);srt2:(2011)"

Sökning: WFRF:(Dubrovinsky Leonid) > Linköpings universitet > (2011)

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1.
  • Mondal, Swastik, et al. (författare)
  • Electron-Deficient and Polycenter Bonds in the High-Pressure gamma-B-28 Phase of Boron
  • 2011
  • Ingår i: PHYSICAL REVIEW LETTERS. - : American Physical Society. - 0031-9007. ; 106:21, s. 215502-
  • Tidskriftsartikel (refereegranskat)abstract
    • The peculiar bonding situation in gamma boron is characterized on the basis of an experimental electron-density distribution which is obtained by multipole refinement against low-temperature single-crystal x-ray diffraction data. A topological analysis of the electron-density distribution reveals one-electron-two-center bonds connecting neighboring icosahedral B-12 clusters. A unique polar-covalent two-electron-three-center bond between a pair of atoms of an icosahedral cluster and one atom of the interstitial B-2 dumbbell explains the observed charge separation in this high-pressure high-temperature polymorph of boron.
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2.
  • Steneteg, Peter, et al. (författare)
  • Missing-atom structure of diamond Sigma 5 (001) twist grain boundary
  • 2011
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 84:14, s. 144112-
  • Tidskriftsartikel (refereegranskat)abstract
    • We carried out a combined experimental and theoretical study of grain boundaries in polycrystalline diamond, aimed at achieving the conditions in which grain boundaries are equilibrated. Raman spectra of compacted at high-pressure and high-temperature diamond powders allow us to identify signals from sp(2)-bonded atoms, in addition to a strong peak at 1332 cm(-1), corresponding to sp(3)-bonded carbon. To verify our interpretation of the experiment, Sigma 5 (001) twist grain boundaries of polycrystalline diamond were studied by means of molecular dynamics simulations using the technique proposed by von Alfthan et al. [Phys. Rev. Lett. 96, 055505 (2006)]. We find that grain-boundary (GB) configurations, from which one atom is removed, have significantly lower energy compared to those obtained with conventional techniques. These calculated GBs are highly ordered, a few monolayers thick, in agreement with experimental observations, and are primarily sp(2) bonded. This paper underlines the importance of varying the number of atoms within GBs in molecular dynamics simulations to correctly predict the GB ground-state structure.
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