Single-crystal EPR and DFT studies of a [BO4]0 center in datolite: electronic structure, formation mechanism and implications

2010 ◽  
Vol 38 (1) ◽  
pp. 33-43 ◽  
Author(s):  
Rong Li ◽  
Zucheng Li ◽  
Mao Mao ◽  
Yuanming Pan
Keyword(s):  
Electronic Structure ◽  
Single Crystal ◽  
Structure Formation ◽  
Formation Mechanism ◽  
Dft Studies

Polymorphism and the influence of crystal structure on the luminescence of the opto-electronic material 4,4′-bis(9-carbazolyl)biphenyl

CrystEngComm ◽  
2014 ◽  
Vol 16 (33) ◽  
pp. 7621-7625 ◽  
Author(s):  
Cody J. Gleason ◽  
Jordan M. Cox ◽  
Ian M. Walton ◽  
Jason B. Benedict
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Electronic Material ◽  
Single Crystal ◽  
Charge Transport ◽  
Luminescent Properties ◽  
Electronic Structure Calculations ◽  
Electronic Charge ◽  
Single Crystal Structures ◽  
Structure Calculations

Single crystal structures, luminescent properties and electronic structure calculations of three polymorphs of the opto-electronic charge transport material 4,4′-bis(9-carbazolyl)biphenyl.

Electronic structure of PbSc1/2Nb1/2O3 single-crystal ferroelectric-relaxor in the paraelectric and ferroelectric state

2017 ◽  
Vol 666 ◽  
pp. 1-8 ◽  
Author(s):  
A.T. Kozakov ◽  
O.E. Polozhentsev ◽  
I.P. Raevski ◽  
N. Kumar ◽  
S.I. Raevskaya ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Single Crystal ◽  
Ferroelectric State ◽  
Ferroelectric Relaxor

scholarly journals Chemical Bonding and the Sulfur K X-Ray Spectrum

1965 ◽  
Vol 9 ◽  
pp. 354-364 ◽  
Author(s):  
D. W. Wilbur ◽  
J. W. Gofman
Keyword(s):  
Electronic Structure ◽  
Single Crystal ◽  
Organic Compounds ◽  
Sulfur Atom ◽  
Chemical Bonding ◽  
Proportional Counter ◽  
Pulse Height ◽  
X Ray ◽  
Pulse Height Analysis ◽  
Chemical States

AbstractAn investigation has been made of the relative Kβ intensities in different chemical states of the sulfur atom using the Kα lines, with appropriate corrections, to provide the intensity standards. Both inorganic and organic compounds were included in the study. The data for each compound appear to be reliable to about ± 0.5%, while the whole series of compounds shows a variation greater than 20% in the corrected Kβ/Kα ratios. Energies were also measured, particularly the Kα energies, and their shifts were studied relative to the Kβ, intensity shifts. The work was done with a plane, single-crystal, helium-path spectrometer with proportional counter and pulse-height analysis for detection. The results are indicative of the usefulness of the method both in clarifying an uncertain chemical state and in studying the electronic structure of the bonded atom.

DFT studies of the electronic structure and geometry of 18-crown-6, hexaaza[18]annulene, and their complexes with cations of the heavier alkali and alkaline earth metals

2008 ◽  
Vol 361 (7) ◽  
pp. 2166-2171 ◽  
Author(s):  
Melissa Gajewski ◽  
Jack Tuszynski ◽  
Hirotoshi Mori ◽  
Eisaku Miyoshi ◽  
Mariusz Klobukowski
Keyword(s):  
Electronic Structure ◽  
Alkaline Earth ◽  
Alkaline Earth Metals ◽  
Dft Studies
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