An analysis of the electron density distribution in the free and polarized H2O molecule as calculated in the local density approximation

1986 ◽  
Vol 85 (1) ◽  
pp. 319-323 ◽  
Author(s):  
M. P. C. M. Krijn ◽  
D. Feil
Keyword(s):  
Density Distribution ◽  
Electron Density ◽  
Local Density Approximation ◽  
Electron Density Distribution ◽  
Local Density ◽  
Density Approximation

Embedded Atom Model of Surface Stress and Early Film Growth in Electrodeposition: Ag/Au(111)

1996 ◽  
Vol 451 ◽  
Author(s):  
Michael I. Haftel ◽  
Nervine Rosen ◽  
Sean G. Corcoran
Keyword(s):  
Surface Energy ◽  
Electron Density ◽  
Surface Stress ◽  
Local Density Approximation ◽  
Film Growth ◽  
Local Density ◽  
Density Approximation ◽  
Atom Model ◽  
Embedded Atom ◽  
Electrolytic Potential

ABSTRACTWe develop an embedded-atom-model (EAM) for simulations of metallic film growth under electrodeposition. The surface charge induced by the electric field is handled as an addition to the electron density to be used in the EAM. Parameters relating the shift in electron density to the electrolytic potential are calibrated to measurements of the capacitance and of surface stress versus potential for Au. For Ag the calibration is to capacitance and local density approximation calculations of surface energy. The resulting parameters are physically realistic for the experiments performed. The model is then applied to calculating migration and step edge barriers for Ag electrodeposited on Au (111) as an explanation of the observed Stranski-Krastanov growth.

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.

X-ray emission and X-ray photoelectron studies of electron density distribution in Cu(II) complexes with 2-imidazoline nitroxides

2006 ◽  
Vol 47 (3) ◽  
pp. 558-562 ◽  
Author(s):  
L. N. Mazalov ◽  
S. V. Trubina ◽  
G. K. Parygina ◽  
I. M. Oglezneva ◽  
E. A. Aseeva ◽  
...  
Keyword(s):  
Density Distribution ◽  
Electron Density ◽  
Electron Density Distribution ◽  
X Ray
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