Ab initio calculation of 4-ClC6H4CH2Cl and peculiarities of electron density distribution in this molecule

1996 ◽  
Vol 45 (4) ◽  
pp. 777-780
Author(s):  
V. P. Feshin ◽  
M. Yu. Kon'shin
Keyword(s):  
Density Distribution ◽  
Ab Initio ◽  
Electron Density ◽  
Ab Initio Calculation ◽  
Electron Density Distribution

An ab initio study of the thermoelectric enhancement potential in nano-grained TiNiSn

2014 ◽  
Vol 16 (37) ◽  
pp. 20023-20029 ◽  
Author(s):  
K. Kirievsky ◽  
M. Shlimovich ◽  
D. Fuks ◽  
Y. Gelbstein
Keyword(s):  
Density Distribution ◽  
Ab Initio ◽  
Electron Density ◽  
Cross Section ◽  
Electron Density Distribution ◽  
Ab Initio Study

A cross-section of the differential electron density distribution in the (001) TiNiSn plane.

Features of Valence Electron Density Distribution in Zr–H and Zr–He

2015 ◽  
Vol 1084 ◽  
pp. 241-245 ◽  
Author(s):  
Oksana V. Lopatina ◽  
Leonid A. Svyatkin ◽  
Yury M. Koroteev ◽  
Ivan P. Chernov
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Ab Initio ◽  
Electron Density ◽  
Coordination Sphere ◽  
Electronic Structures ◽  
Electron Density Distribution ◽  
Valence Electron ◽  
Valence Electron Density ◽  
Host Metal

Ab initio calculations of electronic structures of Zr–H and Zr–He systems have been done. The influence of hydrogen or helium impurities on the electron density distribution of the host metal has been considered. Extremely inhomogeneous redistribution of the metal valence charge density within the first coordination sphere of the impurity was found. The character of the observed anisotropy depends on the impurity type.

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.

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