ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • γ-aluminamicrostructure defectsantiphase boundariesrotational boundariesselected-area electron diffractionpowder X-ray diffractionDebye equationanisotropic broadening  (1)
  • σ-hole bondingπ-hole bondingebselenelectron densitymolecular electrostatic potentialscrystal engineeringcharge, spin and momentum densitiescomputational modellingmolecular crystals  (1)
  • International Union of Crystallography (IUCr)  (2)
  • 2015-2019  (2)
  • 1970-1974
  • 1935-1939
Collection
Keywords
Publisher
  • International Union of Crystallography (IUCr)  (2)
Years
  • 2015-2019  (2)
  • 1970-1974
  • 1935-1939
Year
  • 1
    facet.materialart.
    Unknown
    Structure model of γ-Al2O3 based on planar defects (2018)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2018-12-19
    Description: The defect structure of γ-Al2O3 derived from boehmite was investigated using a combination of selected-area electron diffraction (SAED) and powder X-ray diffraction (XRD). Both methods confirmed a strong dependence of the diffraction line broadening on the diffraction indices known from literature. The analysis of the SAED patterns revealed that the dominant structure defects in the spinel-type γ-Al2O3 are antiphase boundaries located on the lattice planes (00l), which produce the sublattice shifts {{1}\over{4}}\langle 10{\overline 1}\rangle. Quantitative information about the defect structure of γ-Al2O3 was obtained from the powder XRD patterns. This includes mainly the size of γ-Al2O3 crystallites and the density of planar defects. The correlation between the density of the planar defects and the presence of structural vacancies, which maintain the stoichiometry of the spinel-type γ-Al2O3, is discussed. A computer routine running on a fast graphical processing unit was written for simulation of the XRD patterns. This routine calculates the atomic positions for a given kind and density of planar defect, and simulates the diffracted intensities with the aid of the Debye scattering equation.
    Keywords: γ-aluminamicrostructure defectsantiphase boundariesrotational boundariesselected-area electron diffractionpowder X-ray diffractionDebye equationanisotropic broadening
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
    Published by International Union of Crystallography (IUCr)
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER CURRENT
  • 2
    facet.materialart.
    Unknown
    Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Br...π interaction in an ebselen derivative via experimental and theoretical electron-density analysis (2018)
    International Union of Crystallography (IUCr)
    In: IUCrJ
    Details
    Publication Date: 2018-09-06
    Description: In this study, the nature and characteristics of a short Br...π interaction observed in an ebselen derivative, 2-(2-bromophenyl)benzo[d][1,2]selenazol-3(2H)-one, has been explored. The electronic nature of this Br...π interaction was investigated via high-resolution X-ray diffraction and periodic density functional theory calculations using atoms-in-molecules (AIM) analysis. This study unravels the simultaneous presence of σ-hole and π-hole bonding characteristics in the same interaction. The dual characteristics of this unique Br...π interaction are further established via molecular electrostatic potentials (MESPs) and natural bond orbitals (NBOs).
    Keywords: σ-hole bondingπ-hole bondingebselenelectron densitymolecular electrostatic potentialscrystal engineeringcharge, spin and momentum densitiescomputational modellingmolecular crystals
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
    Published by International Union of Crystallography (IUCr)
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER CURRENT
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...