Density-Functional-Theory Calculations of Formation Energy of the Nitrogen-Doped Diamond
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چکیده
منابع مشابه
Density functional theory study of the adsorption of NO2 molecule on Nitrogen-doped TiO2 anatase nanoparticles
Adsorption of NO2 molecule on pristine and N-doped TiO2 anatase nanoparticles have been studied using the density functional theory (DFT) technique. The structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. The result...
متن کاملDensity functional theory study of the adsorption of NO2 molecule on Nitrogen-doped TiO2 anatase nanoparticles
Adsorption of NO2 molecule on pristine and N-doped TiO2 anatase nanoparticles have been studied using the density functional theory (DFT) technique. The structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. The result...
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The density functional theory (DFT) calculations were used to get information concerning the interaction of curcumin with pristine and N-doped TiO2 anatase nanoparticles. Three adsorption geometries of curcumin over the TiO2 anatase nanoparticles were studied in order to fully exploit the sensing properties of TiO2 nanoparticles. Curcumin molecule adsorbs on the fivefold coordinated titanium si...
متن کاملdensity functional theory study of the adsorption of no2 molecule on nitrogen-doped tio2 anatase nanoparticles
adsorption of no2 molecule on pristine and n-doped tio2 anatase nanoparticles have been studied using the density functional theory (dft) technique. the structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. the results show that, the adsor...
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In order to reveal the origin of enhanced photocatalytic activity of N-doped La2Ti2O7 in both the visible light and ultraviolet light regions, its electronic structure has been studied using spin-polarized conventional density functional theory (DFT) and the Heyd-Scuseria-Ernzerhof (HSE06) hybrid approach. The results show that the deep localized states are formed in the forbidden band when nit...
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ژورنال
عنوان ژورنال: Indonesian Journal of Chemistry
سال: 2018
ISSN: 2460-1578,1411-9420
DOI: 10.22146/ijc.26785