Theoretical calculation of the time-averaged electron density distribution for vibrating ethyne molecules in a model crystal structure

1974 ◽  
Vol 30 (4) ◽  
pp. 497-502 ◽  
Author(s):  
A. F. J. Ruysink ◽  
A. Vos
Keyword(s):  
Crystal Structure ◽  
Density Distribution ◽  
Theoretical Calculation ◽  
Electron Density ◽  
Electron Density Distribution ◽  
Model Crystal

A study on α-RuCl3 crystal structure by scanning tunneling microscopy

1989 ◽  
Vol 47 ◽  
pp. 30-31
Author(s):  
H.-J. Cantow ◽  
H. Hillebrecht ◽  
S. Magonov ◽  
H. W. Rotter ◽  
G. Thiele
Keyword(s):  
Crystal Structure ◽  
Density Distribution ◽  
Scanning Tunneling Microscopy ◽  
Electron Density ◽  
Structure Determination ◽  
Electron Density Distribution ◽  
Scanning Tunneling ◽  
Monoclinic Space Group ◽  
Tunneling Microscopy ◽  
X Ray

From X-ray analysis, the conclusions are drawn from averaged molecular informations. Thus, limitations are caused when analyzing systems whose symmetry is reduced due to interatomic interactions. In contrast, scanning tunneling microscopy (STM) directly images atomic scale surface electron density distribution, with a resolution up to fractions of Angstrom units. The crucial point is the correlation between the electron density distribution and the localization of individual atoms, which is reasonable in many cases. Thus, the use of STM images for crystal structure determination may be permitted. We tried to apply RuCl3 - a layered material with semiconductive properties - for such STM studies. From the X-ray analysis it has been assumed that α-form of this compound crystallizes in the monoclinic space group C2/m (AICI3 type). The chlorine atoms form an almost undistorted cubic closed package while Ru occupies 2/3 of the octahedral holes in every second layer building up a plane hexagon net (graphite net). Idealizing the arrangement of the chlorines a hexagonal symmetry would be expected. X-ray structure determination of isotypic compounds e.g. IrBr3 leads only to averaged positions of the metal atoms as there exist extended stacking faults of the metal layers.

Electron density distribution and crystal structure of 27R-AlON, Al9O3N7

2013 ◽  
Vol 204 ◽  
pp. 21-26 ◽  
Author(s):  
Toru Asaka ◽  
Hiroki Banno ◽  
Shiro Funahashi ◽  
Naoto Hirosaki ◽  
Koichiro Fukuda
Keyword(s):  
Crystal Structure ◽  
Density Distribution ◽  
Electron Density ◽  
Electron Density Distribution

scholarly journals Differenzelektronendichte im gefalteten 2 π-aromatischen System eines 1,3-Dihydro-1,3-diborets / Difference Electron Density in a Folded 2π-Aromatic System of a 1,3-Dihydro-1,3-diborete

1991 ◽  
Vol 46 (12) ◽  
pp. 1621-1624 ◽  
Author(s):  
Hermann Irngartinger ◽  
Jürgen Hauck ◽  
Walter Siebert ◽  
Manfred Hildenbrand
Keyword(s):  
Crystal Structure ◽  
Density Distribution ◽  
Electron Density ◽  
Electron Density Distribution ◽  
Ring System ◽  
Membered Ring ◽  
Aromatic System ◽  
Difference Electron Density ◽  
Folding Angle

The crystal structure and the X—X difference electron density distribution of 1,3-bis(diisopropylamino)-1,3,dihydro-1,3-diborete (1) has been determined at the temperature of 107 K. Both π-electrons of the folded aromatic four membered ring system (folding angle 47.6°) are uniformly distributed on the four ring bonds with equal lengths (B—C 1.524 A). These bonds are significantly bent.

Molecular and crystal structure of two phases of 1-fluorosilatrane. Specific features of the electron density distribution

2009 ◽  
Vol 50 (5) ◽  
pp. 873-879 ◽  
Author(s):  
A. A. Korlyukov ◽  
M. Yu. Antipin ◽  
M. I. Buzin ◽  
É. A. Zel’bst ◽  
Yu. I. Bolgova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Distribution ◽  
Electron Density ◽  
Electron Density Distribution ◽  
Molecular And Crystal Structure ◽  
Two Phases

Notizen: Mapping Parts of the Electron Density Distribution from X-Ray Bragg Scattering Intensities (Lambda Technique)

1981 ◽  
Vol 36 (11) ◽  
pp. 1253-1254
Author(s):  
Karl F. Fischer
Keyword(s):  
Crystal Structure ◽  
Density Distribution ◽  
Electron Density ◽  
Electron Density Distribution ◽  
Bragg Scattering ◽  
X Ray ◽  
Selection Of

By appropriate selection of two or three wavelengths, intensity differences can be used for obtaining directly the electron density distribution (i.e. the arrangement of atoms) for parts of a crystal structure. Application to macro­molecules and amorphous binary substances appear fea­sible.

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