Distribution of charge and matter in nuclei: Charge density difference ofPb206andTl205

1985 ◽  
Vol 32 (6) ◽  
pp. 2173-2175 ◽  
Author(s):  
L. S. Celenza ◽  
A. Harindranath ◽  
C. M. Shakin
Keyword(s):  
Charge Density ◽  
Density Difference ◽  
Charge Density Difference

scholarly journals Teaching Practice of Charge Density Difference in Electronic Structure Analysis

Daxue Huaxue ◽  
2021 ◽  
Vol 0 (0) ◽  
pp. 2107125-0
Author(s):  
Jiafei Zhang ◽  
Ge Bai ◽  
Yuxing Xu ◽  
Wenqing Wu ◽  
Ya Liu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
Structure Analysis ◽  
Teaching Practice ◽  
Density Difference ◽  
Charge Density Difference

Electronic properties and lattice configurations of Au/CH3NH3PbI3 interface

2017 ◽  
Vol 31 (18) ◽  
pp. 1750199 ◽  
Author(s):  
F. J. Si ◽  
W. Hu ◽  
F. L. Tang ◽  
Y. W. Cheng ◽  
H. T. Xue
Keyword(s):  
Binding Energy ◽  
Charge Density ◽  
Density Of States ◽  
First Principles ◽  
Lattice Mismatch ◽  
Lattice Structure ◽  
Electronic States ◽  
Density Difference ◽  
First Principles Calculations ◽  
Charge Density Difference

The lattice structure, interface binding energy, density of states, charge density difference and Bader charges of Au (100)/CH3NH3PbI3 (MAPbI3) (100) interface were studied with the first-principles calculations. The lattice mismatch of the Au (100)/MAPbI3 (100) interface is 3.48%. The interface binding energy is −0.124 J/m2. There is a small amount of electronic states nearby the interface through analyzing the density of states of the interface. In addition, the atom orbital has hybridizations nearby the interface. Through analyzing charge density difference and Bader charges, it is found that there is obvious charge transfer at the interface.

scholarly journals Adsorption Behaviors of Cobalt on the Graphite and SiC Surface: A First-Principles Study

2017 ◽  
Vol 2017 ◽  
pp. 1-8
Author(s):  
Wenyi Wang ◽  
Chuan Li ◽  
Jianzhu Cao ◽  
Chao Fang
Keyword(s):  
Charge Density ◽  
Density Of States ◽  
Adsorption Energy ◽  
Energy Charge ◽  
Density Difference ◽  
Primary Circuit ◽  
Hollow Site ◽  
Operation Conditions ◽  
Charge Density Difference ◽  
Adsorption Behaviors

Graphite and silicon carbide (SiC) are important materials of fuel elements in High Temperature Reactor-Pebble-bed Modules (HTR-PM) and it is essential to analyze the source term about the radioactive products adsorbed on graphite and SiC surface in HTR-PM. In this article, the adsorption behaviors of activation product Cobalt (Co) on graphite and SiC surface have been studied with the first-principle calculation, including the adsorption energy, charge density difference, density of states, and adsorption ratios. It shows that the adsorption behaviors of Co on graphite and SiC both belong to chemisorption, with an adsorption energy 2.971 eV located at the Hollow site and 6.677 eV located at the hcp-Hollow site, respectively. Combining the charge density difference and density of states, it indicates that the interaction of Co-SiC system is stronger than Co-graphite system. Furthermore, the variation of adsorption ratios of Co on different substrate is obtained by a model of grand canonical ensemble, and it is found that when the temperature is close to 650 K and 1700 K for graphite surface and SiC surface, respectively, the Co adatom on the substrate will desorb dramatically. These results show that SiC layer in fuel element could obstruct the diffusion of Co effectively in normal and accidental operation conditions, but the graphite may become a carrier of Co radioactivity nuclide in the primary circuit of HTR-PM.

scholarly journals Enhanced thermoelectric performance in Sb–Br codoped Bi2Se3 with complex electronic structure and chemical bond softening

RSC Advances ◽  
2022 ◽  
Vol 12 (3) ◽  
pp. 1653-1662
Author(s):  
Ju Zhang ◽  
Shiqi Zhong ◽  
San-Huang Ke
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
Chemical Bond ◽  
Density Difference ◽  
Thermoelectric Performance ◽  
Charge Density Difference ◽  
Bond Softening

A detailed description of the charge density difference of BiSb(Se0.92Br0.08)3.

Theoretical investigation of CO adsorption on Rhn (n = 3–13) clusters

2009 ◽  
Vol 87 (7) ◽  
pp. 824-831 ◽  
Author(s):  
Sharan Shetty ◽  
Sebastian Strych ◽  
A. P.J. Jansen ◽  
Rutger A. van Santen
Keyword(s):  
Charge Density ◽  
Theoretical Investigation ◽  
Magnetic Moment ◽  
Active Sites ◽  
Density Functional ◽  
Co Adsorption ◽  
Functional Approach ◽  
Charge Density Difference ◽  
Stable Clusters ◽  
Adsorption Of Co

The adsorption of CO onto Rhn (n = 3–13) clusters has been investigated using the density functional approach. Stable active sites for CO adsorption such as top, bridge, and hollow have been identified on these clusters. Our results show that CO mostly prefers the bridge or top site, except on the Rh4 and Rh11 clusters where it prefers hollow sites. Rh6 demonstrates two different active sites of almost equal energies for CO adsorption. Highly stable clusters show weak CO adsorption behavior. We also observe that the magnetic moment of the clusters is usually reduced after the CO adsorption. The preference of the active sites for CO adsorption has been analyzed using the charge density difference plots.

Incommensurate modulated phases of the NbxTa1-xTe4 charge density wave system

1992 ◽  
Vol 50 (1) ◽  
pp. 58-59
Author(s):  
S. Ritchie ◽  
J. C. Bennett ◽  
A. Prodan ◽  
F.W. Boswell ◽  
J.M. Corbett
Keyword(s):  
Charge Density ◽  
Charge Density Wave ◽  
Direct Evidence ◽  
Density Wave ◽  
Wave System ◽  
Modulated Phases ◽  
Metal Atoms ◽  
Incommensurate Modulation ◽  
End Members ◽  
Modulation Wave Vector

A continuous sequence of compounds having composition NbxTa1-xTe4; 0 ≤ x ≤ 1 have been studied by electron diffraction and microscopy. Previous studies have shown that the end members of the series, TaTε4 and NbTε4 possess a quasi-one-dimensional character and exhibit charge density wave (CDW) distortions. In these compounds, the subcell structure is tetragonal with axes (a × a × c) and consists of the metal atoms (Nb or Ta) centered within an extended antiprismatic cage of Te atoms. At room temperature, TaTε4 has a commensurate modulation structure with a 2a × 2a × 3c unit cell. In NbTε4, an incommensurate modulation with × ∼ 16c axes is observed. Preliminary studies of the mixed compounds NbxTα1-xTε4 showed a discontinuous jump of the modulation wave vector commensurate to incommensurate when the Nb dopant concentration x, exceeded x ≃ 0.3, In this paper, the nature of the compositional dependence of is studied in greater detail and evidence is presented for a stepwise variation of . This constitutes the first direct evidence for a Devil's staircase in CDW materials.

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