Electronic Electrostatic Potentials of Molecules, Local Hardness, Local Polarizability and Local Ionization Energy

2007 ◽  
Vol 3 (2) ◽  
pp. 373-385 ◽  
Author(s):  
Jin ◽  
Murray ◽  
Politzer
2018 ◽  
Vol 10 (4) ◽  
pp. 04027-1-04027-4
Author(s):  
M. Djerioui ◽  
◽  
M. Hebali ◽  
D. Chalabi ◽  
A. Saidane ◽  
...  

2003 ◽  
Vol 68 (1) ◽  
pp. 61-74 ◽  
Author(s):  
Peter Politzer ◽  
Abraham F. Jalbout ◽  
Ping Jin

We have tested several approximate formulas that relate atomic and molecular energies to the electrostatic potentials at the nuclei, V0 and V0,A, respectively. They are based upon the assumption that the chemical potentials can be neglected relative to V0 and V0,A. Exact, Hartree-Fock and density-functional values were used for the latter. The results are overall encouraging; the errors in the energies generally decrease markedly as the nuclear charges Z increase and the assumptions become more valid. Improvement is needed, however, in fitting the V0 and V0,A to Z.


2020 ◽  
Vol 39 (1) ◽  
pp. 297-303
Author(s):  
Toru Akasofu ◽  
Masanobu Kusakabe ◽  
Shigeru Tamaki

AbstractThe bonding character of liquid lead telluride \text{PbTe} is thermodynamically investigated in detail. Its possibility as an ionic melt composed of cation {\text{Pb}}^{2+} and anion {\text{Te}}^{2-} is not acceptable, by comparing the ionization energy of \text{Pb} atom, electron affinity of \text{Te} atom and the ionic bonding energy due to the cation {\text{Pb}}^{2+} and anion {\text{Te}}^{2-} with the help of structural information. Solid lead telluride PbTe as a narrow band gap semiconductor might yield easily the overlapping of the tail of valence band and that of conduction one. And on melting, it becomes to an ill-conditioned metallic state, which concept is supported by the electrical behaviors of liquid Pb–Te alloys observed by the present authors. As structural information tells us about the partial remain of some sorts of covalent-type mono-dipole and poly-dipole of the molecule \text{PbTe}, all systems are thermodynamically explained in terms of a mixture of these molecules and cations {\text{Pb}}^{4+} and {\text{Te}}^{2+} and a small amount of the conduction electrons are set free from these elements based on the ternary solution model.


Author(s):  
Yeong-Kwan Jo ◽  
Yeong-Wook Gil ◽  
Do-Sik Shim ◽  
Young-Sik Pyun ◽  
Sang-Hu Park

AbstractWe propose an effective method to control the local hardness and morphology of a metal surface by tilting the incident angle of a horn during ultrasonic nanocrystal surface modification (UNSM). In this study, surface treatment using UNSM was performed on an S45C specimen and a parameter study was conducted for optimization. The process parameters were the feeding rate, static load, striking force, and processing angle (Ф). In particular, the Ф was analyzed by tilting the horn by 0°, 10°, 20°, 30°, 40°, and 45° to understand its effect on surface hardness and changes in the morphology. From fundamental experiments, some important phenomena were observed, such as grain-microstructure changes along the processing and thickness directions. Furthermore, to verify the practical usefulness of this study, a flat and a hemispherical specimen of S45C material were treated using UNSM with various values of Ф. A significant change in hardness (an increase from 2–45%) and a gradual hardness gradient on the tested specimens could be easily realized by the proposed method. Therefore, we believe that the method is effective for controlling the mechanical hardness of a metal surface.


2010 ◽  
Vol 45 (4) ◽  
pp. 1544-1551 ◽  
Author(s):  
Keng-Chang Tsai ◽  
Yu-Chen Chen ◽  
Nai-Wan Hsiao ◽  
Chao-Li Wang ◽  
Chih-Lung Lin ◽  
...  

1967 ◽  
Vol 45 (1) ◽  
pp. 119-126 ◽  
Author(s):  
J. Basinski ◽  
R. Olivier

Hall effect and resistivity measurements have been made in the temperature range 4.2–360 °K on several samples of n-type GaAs grown under oxygen atmosphere and without any other intentional dopings. The principal shallow donor in this material is considered to be Si. All samples exhibited impurity-band conduction at low temperature. Electron concentrations in the conduction band were calculated, using a two-band model, and then fitted to the usual equation expressing charge neutrality. A value of 2.3 × 10−3 eV was obtained for the ionization energy of the donors, for donor concentration ranging from 5 × 1015 cm−3 to 2 × 1016 cm−3. The conduction in the impurity band was of the hopping type for these concentrations. A value of 3.5 × 1016 cm−3 was obtained for the critical transition concentration of the impurity-band conduction to the metallic type.


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