Unavoidable failure of point charge descriptions of electronic density changes for out–of–plane distortions

2022 ◽  
pp. 120891
Author(s):  
Wagner E. Richter ◽  
Leonardo J. Duarte ◽  
Roy E. Bruns
Keyword(s):  
Point Charge ◽  
Electronic Density ◽  
Out Of Plane

scholarly journals Unavoidable Failure of Point Charge Descriptions of Electronic Density Changes for Out-of-Plane Distortions

2021 ◽  
Author(s):  
Wagner Richter ◽  
Leonardo J. Duarte ◽  
Roy E. Bruns
Keyword(s):  
Point Charge ◽  
Degrees Of Freedom ◽  
Chemical Information ◽  
Atomic Charges ◽  
Electronic Density ◽  
Population Analyses ◽  
Out Of Plane ◽  
Planar Molecules ◽  
Equilibrium Structures ◽  
Infrared Intensities

<div>Population analyses based on point charge approximations accurately estimating the equilibrium dipole moment will systematically fail when predicting infrared intensities of out-of-plane vibrations of planar molecules, whereas models based on both charges and dipoles will always succeed. It is not a matter of how the model is devised, but on its number of degrees of freedom. Population analyses based on point charges are very limited in terms of the amount of meaningful chemical information they provide, whereas models employing both atomic charges and atomic dipoles should be preferred for molecular distortions. A good model should be able to correctly describe not only static, equilibrium structures but also distorted geometries in order to correctly assess information from vibrating molecules. The limitations of point charge models also hold for distortions much larger than those encountered vibrationally.</div>

scholarly journals Unavoidable Failure of Point Charge Descriptions of Electronic Density Changes for Out-of-Plane Distortions

2021 ◽  
Author(s):  
Wagner Richter ◽  
Leonardo J. Duarte ◽  
Roy E. Bruns
Keyword(s):  
Point Charge ◽  
Degrees Of Freedom ◽  
Chemical Information ◽  
Atomic Charges ◽  
Electronic Density ◽  
Population Analyses ◽  
Out Of Plane ◽  
Planar Molecules ◽  
Equilibrium Structures ◽  
Infrared Intensities

<div>Population analyses based on point charge approximations accurately estimating the equilibrium dipole moment will systematically fail when predicting infrared intensities of out-of-plane vibrations of planar molecules, whereas models based on both charges and dipoles will always succeed. It is not a matter of how the model is devised, but on its number of degrees of freedom. Population analyses based on point charges are very limited in terms of the amount of meaningful chemical information they provide, whereas models employing both atomic charges and atomic dipoles should be preferred for molecular distortions. A good model should be able to correctly describe not only static, equilibrium structures but also distorted geometries in order to correctly assess information from vibrating molecules. The limitations of point charge models also hold for distortions much larger than those encountered vibrationally.</div>

Atomic orientation effects in proton stopping at low velocity

1983 ◽  
Vol 41 ◽  
pp. 708-709
Author(s):  
Kin Lam
Keyword(s):  
Polycrystalline Material ◽  
Charged Particles ◽  
Target Material ◽  
Stopping Power ◽  
Low Velocity ◽  
Electronic Density ◽  
Interatomic Distances ◽  
Frame Work ◽  
Image Position ◽  
Atomic Orientation

The energy of moving ions in solid is dependent on the electronic density as well as the atomic structural properties of the target material. These factors contribute to the observable effects in polycrystalline material using the scanning ion microscope. Here we outline a method to investigate the dependence of low velocity proton stopping on interatomic distances and orientations.The interaction of charged particles with atoms in the frame work of the Fermi gas model was proposed by Lindhard. For a system of atoms, the electronic Lindhard stopping power can be generalized to the formwhere the stopping power function is defined as

Grain separation enhanced magnetic coercivity in Pt/Co multilayers.

1993 ◽  
Vol 51 ◽  
pp. 1038-1039 ◽  
Author(s):  
G.A. Bertero ◽  
R. Sinclair
Keyword(s):  
Remanent Magnetization ◽  
Strong Influence ◽  
Uniaxial Anisotropy ◽  
Magnetic Coupling ◽  
Recording Media ◽  
Magnetic Media ◽  
Signal To Noise ◽  
Out Of Plane ◽  
Longitudinal Recording ◽  
The Relationship

Pt/Co multilayers displaying perpendicular (out-of-plane) magnetic anisotropy and 100% perpendicular remanent magnetization are strong candidates as magnetic media for the next generation of magneto-optic recording devices. The magnetic coercivity, Hc, and uniaxial anisotropy energy, Ku, are two important materials parameters, among others, in the quest to achieving higher recording densities with acceptable signal to noise ratios (SNR). The relationship between Ku and Hc in these films is not a simple one since features such as grain boundaries, for example, can have a strong influence on Hc but affect Ku only in a secondary manner. In this regard grain boundary separation provides a way to minimize the grain-to-grain magnetic coupling which is known to result in larger coercivities and improved SNR as has been discussed extensively in the literature for conventional longitudinal recording media.We present here results from the deposition of two Pt/Co/Tb multilayers (A and B) which show significant differences in their coercive fields.

Anisotropy of Nanoindentation – a tool for the determination of nanocrystal orientation ?

2003 ◽  
Vol 779 ◽  
Author(s):  
David Christopher ◽  
Steven Kenny ◽  
Roger Smith ◽  
Asta Richter ◽  
Bodo Wolf ◽  
...  
Keyword(s):  
Crystal Surface ◽  
Scanning Force Microscopy ◽  
Depth Range ◽  
Dislocation Loops ◽  
Force Microscopy ◽  
Pile Up ◽  
Out Of Plane ◽  
Scanning Force ◽  
Dynamics Simulations

AbstractThe pile up patterns arising in nanoindentation are shown to be indicative of the sample crystal symmetry. To explain and interpret these patterns, complementary molecular dynamics simulations and experiments have been performed to determine the atomistic mechanisms of the nanoindentation process in single crystal Fe{110}. The simulations show that dislocation loops start from the tip and end on the crystal surface propagating outwards along the four in-plane <111> directions. These loops carry material away from the indenter and form bumps on the surface along these directions separated from the piled-up material around the indenter hole. Atoms also move in the two out-of-plane <111> directions causing propagation of subsurface defects and pile-up around the hole. This finding is confirmed by scanning force microscopy mapping of the imprint, the piling-up pattern proving a suitable indicator of the surface crystallography. Experimental force-depth curves over the depth range of a few nanometers do not appear smooth and show distinct pop-ins. On the sub-nanometer scale these pop-ins are also visible in the simulation curves and occur as a result of the initiation of the dislocation loops from the tip.

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