scholarly journals Новый подход к вычислению потенциальной энергии взаимодействия двух атомов

2018 ◽  
Vol 44 (13) ◽  
pp. 28
Author(s):  
В.П. Кощеев ◽  
Ю.Н. Штанов
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Pauli Principle ◽  
Potential Approximation ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Energy Of Interaction ◽  
Screened Coulomb Potential ◽  
Atomic Form Factor ◽  
Theory Calculation

AbstractA Fourier component of the potential energy of interaction between two atoms has been presented as a polynomial of the biquadratic atomic form factor. A numerical calculation has been performed in the screened Coulomb potential approximation. It is demonstrated that the account for the Pauli principle leads to the occurrence of a potential barrier and an additional region of attraction of two atoms. This model is shown to agree qualitatively with the results of the density-functional-theory calculation.

Oxidative stability and reduction decomposition mechanism studies on a novel salt: lithium difluoro(sulfato)borate

RSC Advances ◽  
2015 ◽  
Vol 5 (23) ◽  
pp. 18000-18007 ◽  
Author(s):  
Shiyou Li ◽  
Xiaopeng Li ◽  
Hongming Zhang ◽  
Liping Mao ◽  
Xiaoling Cui
Keyword(s):  
Density Functional Theory ◽  
Oxidative Stability ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Decomposition Mechanism ◽  
Practical Application ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Theory Calculation

The density functional theory calculation of the oxidative stability and reduction decomposition mechanism is quite an important factor for practical application.

scholarly journals Density Functional Theory Calculation of Band Gap of Iron (II) disulfide and Tellurium

2017 ◽  
Vol 3 (1) ◽  
pp. 41-46
Author(s):  
Arumona Edward Arumona ◽  
Amah A N
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Theory Calculation

In this work, the band gap of Iron(II) disulfide and Tellurium were computed using the density functional theory with different meta-GGA functionals. The results showed that the meta-GGA functional M06L gave the closest value of the band gap as 0.96 eV compared to the experimental value of 0.95 eV for Iron(II) disulfide while the meta-GGA functional BJ06 gave the closest value of the band gap as 0.339 eV compared to the experimental value of     0.335 eV for Tellurium. This study showed that the meta-GGA functionals M06L and BJ06 can effectively predict the band gap of Iron(II)disulfide and Tellurium. In general, the use of meta-GGA functionals can be extended to compute the band gap of other semiconductors.

Structure–activity relationships in Pd catalysed C–S activation of thioesters

RSC Advances ◽  
2016 ◽  
Vol 6 (66) ◽  
pp. 61996-62004 ◽  
Author(s):  
Yan Tian ◽  
Li Wang ◽  
Hai-Zhu Yu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Activity Relationship ◽  
Calculation Methods ◽  
Functional Theory ◽  
Structure Activity ◽  
The Density Functional Theory ◽  
Relationship Of ◽  
Theory Calculation

The structure–activity relationship of thioesters promoted by Pd(0) complex has been studied using the density functional theory calculation methods.

scholarly journals Modulation of L-cysteine adsorption on graphene: the role of the Al, Si, P, S dopant and the vacancy

2020 ◽  
Author(s):  
Huijuan Luo ◽  
Lu Zhang ◽  
Kai Zhang
Keyword(s):  
Density Functional ◽  
Adsorption Mechanism ◽  
Density Functional Theory Calculation ◽  
Single Vacancy ◽  
Functional Theory ◽  
Atomic Ionization ◽  
The Density Functional Theory ◽  
Application Potential ◽  
Theory Calculation

Promoting the application potential of graphenes in biomolecule adsorption and detection is of great significance in the field of nanobiotechnology. In this paper, the density functional theory calculation was used to study the adsorption and sensing of L-cysteine on graphene-based compounds, single-vacancy and double-vacancy graphenes (XSV and XDV) doped with 3p-bolck elements (Al, Si, P, and S). Along with the dopant changing from Al to S, XSV exhibits decreasing exothermical chemisorption to endothermical chemi-sorption, while XDV exhibits decreasing exothermical chemisorption to endothermical physisorption. L-cysteine adsorption on XDV is weaker than corresponding adsorption on XSV. Valence electron number, and atomic ionization potential, modulated by the 3p-block dopant, and X-C interaction, modulated by the vacancy type, contribute to adsorption mechanism of L-cysteine on XGs. The study could facilitate applications of Al, Si, P and S doped graphenes in biosensing technology, biomolecule immobilization, bioseparation and other fields.

The CO oxidation mechanism on the W(111) surface and the W helical nanowire investigated by the density functional theory calculation

2016 ◽  
Vol 18 (4) ◽  
pp. 3322-3330 ◽  
Author(s):  
Ken-Huang Lin ◽  
Shin-Pon Ju ◽  
Jia-Yun Li ◽  
Hsin-Tsung Chen
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Oxidation Mechanism ◽  
Oxidation Reactions ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Theory Calculation ◽  
Co Oxidation Mechanism

Two CO oxidation reactions (CO + O2 → CO2 + O and CO + O → CO2) were considered in the Eley–Rideal (ER) reaction mechanism.

Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

2021 ◽  
Vol 9 (12) ◽  
pp. 4316-4321
Author(s):  
L.-B. Meng ◽  
S. Ni ◽  
Z. M. Zhang ◽  
S. K. He ◽  
W. M. Zhou
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Dirac Cone ◽  
Functional Theory ◽  
Theory Calculation

Density functional theory calculation predicts a novel ordered boron phosphorus codoped graphene realizing a widely tunable Dirac-cone gap.

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