Electronic density distribution of Mn–N bonds by a tuning effect through partial replacement of Mn by Co or Ni in a sodium-rich hexacyanoferrate and its influence on the stability as a cathode for Na-ion batteries

2018 ◽  
Vol 47 (46) ◽  
pp. 16492-16501 ◽  
Author(s):  
M. Oliver-Tolentino ◽  
M. González M. ◽  
H. Osiry ◽  
G. Ramos-Sánchez ◽  
I. González
Keyword(s):  
Density Distribution ◽  
Partial Replacement ◽  
Electronic Density ◽  
The Stability ◽  
Electronic Density Distribution

This study evaluates the effect of equimolar substitution of manganese by cobalt or nickel in hexacyanoferrate open frameworks as electrode for Na-ion batteries.

scholarly journals Linear Increasing in Radial Electronic Density Distribution for K and L Shells throughout Some Be-Like Ions

2013 ◽  
Vol 10 (4) ◽  
pp. 1218-1222
Author(s):  
Baghdad Science Journal
Keyword(s):  
Density Distribution ◽  
Nuclear Data ◽  
Atomic Data ◽  
Arithmetic Sequence ◽  
Electronic Density ◽  
Hartree Fock ◽  
Linear Behavior ◽  
Data Tables ◽  
Electronic Density Distribution ◽  
Hf Wave

Maximum values of one particle radial electronic density distribution has been calculated by using Hartree-Fock (HF)wave function with data published by[A. Sarsa et al. Atomic Data and Nuclear Data Tables 88 (2004) 163–202] for K and L shells for some Be-like ions. The Results confirm that there is a linear behavior restricted the increasing of maximum points of one particle radial electronic density distribution for K and L shells throughout some Be-like ions. This linear behavior can be described by using the nth term formula of arithmetic sequence, that can be used to calculate the maximum radial electronic density distribution for any ion within Be like ions for Z

scholarly journals The Neglected Nuclei

Molecules ◽  
2021 ◽  
Vol 26 (10) ◽  
pp. 2982
Author(s):  
Peter Politzer ◽  
Jane S. Murray
Keyword(s):  
Density Distribution ◽  
Molecular Properties ◽  
Electronic Density ◽  
Reactive Behavior ◽  
Explicit Consideration ◽  
Electronic Densities ◽  
Electronic Density Distribution

Since the nuclei in a molecule are treated as stationary, it is perhaps natural that interpretations of molecular properties and reactivity have focused primarily upon the electronic density distribution. The role of the nuclei has generally received little explicit consideration. Our objective has been to at least partially redress this imbalance in emphasis. We discuss a number of examples in which the nuclei play the determining role with respect to molecular properties and reactive behavior. It follows that conventional interpretations based solely upon electronic densities and donating or withdrawing tendencies should be made with caution.

First-principles investigations of the stability and electronic properties of fluorinated Janus MoSSe monolayer

2019 ◽  
Vol 18 (05) ◽  
pp. 1950024 ◽  
Author(s):  
Mei Tang ◽  
Fuchun Zhang ◽  
Shanjun Chen ◽  
Yi Song ◽  
Yonghong Tian ◽  
...  
Keyword(s):  
Electric Field ◽  
Work Function ◽  
First Principles ◽  
Population Analysis ◽  
Optoelectronic Device ◽  
Electronic Density ◽  
Additional Doping ◽  
Function Change ◽  
The Stability ◽  
Electronic Density Distribution

The stability and electronic structures of fluorinated Janus MoSSe (MoSSe-Fx, x = 0–16) were investigated by the first-principles method. Energetically, the Setop site of Janus MoSSe is the most favorable site for F-adsorption. Based on the adsorption, binding and formation energy analysis, it seems the fluorinated Janus MoSSe is stable. The analysis of the electronic density distribution and orbital hybrid shows that the fluorinated Janus MoSSe forms stable structure as well. Then, the electronic structure and work function change with the concentration of F atoms analyzed. With the increase of adsorbed F atoms, the bandgap of Janus MoSSe-Fx decreases from 1.456 (pristine case, [Formula: see text]) to 1.073[Formula: see text]eV (semi-fluorinated case, [Formula: see text]), and changes from direct to indirect bandgap semiconductor. It is noteworthy that there are some additional doping levels near the valence band after F adsorbed, which originated from the F 2[Formula: see text] doping states. The charge population analysis shows that electrons transfer was from Se to F atoms. It is worth noting that the charge on F atom (MoSSe-F16) is two times more than Se atoms in pristine Janus MoSSe (MoSSe-F0). As a result, the built-in electric field pointed from Mo to F atoms is enhanced, resulting in the tremendous increase of the work function for fluorinated Janus MoSSe. The work function changes from 5.22[Formula: see text]eV ([Formula: see text]) in pristine case to 8.30[Formula: see text]eV after semi-fluorinated ([Formula: see text]). Therefore, due to the adjustable work function and built-in electric field, the fluorinated Janus MoSSe monolayer shows better properties for applications in the piezoelectric device, optoelectronic device or photocatalyst.

A misconception concerning the electronic density distribution of an atom

1975 ◽  
Vol 38 (2) ◽  
pp. 159-163 ◽  
Author(s):  
Harel Weinstein ◽  
Peter Politzer ◽  
Shalom Srebrenik
Keyword(s):  
Density Distribution ◽  
Electronic Density ◽  
Electronic Density Distribution

scholarly journals Study of the valence electronic density distribution in Z=112-120 atoms

2019 ◽  
Author(s):  
Mikhail Y. Kaygorodov ◽  
Yury S. Kozhedub ◽  
Ilya I. Tupitsyn ◽  
Vladimir M. Shabaev
Keyword(s):  
Density Distribution ◽  
Electronic Density ◽  
Electronic Density Distribution
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