Quantum parameters based study of some heterocycles using density functional theory method: A comparative theoretical study

2019 ◽  
Vol 67 (2) ◽  
pp. 213-217 ◽  
Author(s):  
Parveen Rathi ◽  
Radhika Khanna ◽  
Vivek Sheel Jaswal
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Method ◽  
Theory Method ◽  
Functional Theory ◽  
Quantum Parameters

scholarly journals INVESTIGATION OF NEW POLYMORPHIC VARIETIES OF BORON NITRIDE WITH DIAMOND-LIKE STRUCTURES

2020 ◽  
pp. 493-503
Author(s):  
Дмитрий Сергеевич Ряшенцев ◽  
Евгений Анатольевич Беленков
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Bulk Density ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Method ◽  
Theory Method ◽  
Functional Theory ◽  
Sublimation Energy ◽  
The Density Functional Theory

В работе проведено теоретическое исследование новых полиморфных разновидностей нитрида бора, имеющих алмазоподобные структуры. В результате расчетов методом теории функционала плотности в градиентном приближении была установлена возможность устойчивого существования четырех новых структурных разновидностей нитрида бора: BN - LA4, BN - LA5, BN - LA6 и BN - LA7 . Энергия сублимации новых BN фаз варьируется в диапазоне от 16,85 до 17,84 эВ/(BN), ширина запрещенной зоны - от 4,34 до 6,07 эВ. Объемная плотность BN полиморфов изменяется от 3,020 до 3,452 г/см. The article presents a theoretical study of new polymorphic varieties of boron nitride with diamond-like structures. As a result of calculations by the density functional theory method in the gradient approximation, the possibility of stable existence of four new structural varieties of boron nitride: BN - LA4, BN - LA5 , BN - LA6, and BN - LA7 was established. The sublimation energy of new BN phases varies in the range from 16,85 to 17,84 eV/(BN), the band gap is from 4,34 to 6,07 eV. The bulk density of BN polymorphs varies from 3,020 to 3,452 g/cm.

scholarly journals Theoretical Study by Density Functional Theory Method (DFT) of Stability, Tautomerism, Reactivity and Prediction of Acidity of Quinolein-4-One Derivatives

2018 ◽  
Vol 06 (03) ◽  
pp. 57-70 ◽  
Author(s):  
Affoué Lucie Bédé ◽  
Amon Benjamine Assoma ◽  
Kicho Denis Yapo ◽  
Mamadou Guy-Richard Koné ◽  
Soleymane Koné ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Method ◽  
Theory Method ◽  
Functional Theory
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