The density functional theory

Xem 1-20 trên 34 kết quả The density functional theory
  • p 01-01-1970   Download

  • The synthesis, characteristics and applications of the rhodamine derivative-based fluorescent chemodosimeter RT for detection of mercury ions have been studied at the B3LYP/LanL2DZ level of theory. The calculated results confirmed the presence of spirolactam ring in RT molecule. The Hg(II) ions reacted with RT to form RG, accompanied by the formation of guanidine ring and the spirolactam ring-opening in RG, turning on the fluorescence of RG. These results were in a good agreement with experimental investigations.

    pdf9p bautroibinhyen211 26-11-2018 11 0   Download

  • Reduced activation ferritic/martensitic (RAFM) steels are widely applied as structural materials in the nuclear industry. To investigate hydrogen's effect on RAFM steels' elastic properties and the mechanism of that effect, a procedure of first principles simulation combined with experiment was designed. Density functional theory models were established to simulate RAFM steels' elastic status before and after hydrogen's insertion.

    pdf4p minhxaminhyeu4 26-06-2019 8 0   Download

  • First-principles calculations based on the density functional theory are used to study the electronic structure of LaNiO3 perovskite for application of cathode material in solid oxide fuel cell. Our results show that bulk LaNiO3 exhibits metallic behavior. For 1x1x1 LaNiO3 unit cell, increasing in-plane strain leads to the increase in the density of states (DOS) at the Fermi level.

    pdf5p truongtien_09 08-04-2018 17 0   Download

  • In recent decades, a lot of efforts has been spent on investigation of metal borohydrides, which can potentially serve as advanced hydrogen storage materials for mobile applications. In this research, we investigate the structure changes under high pressure of the compounds MBH4 (M = K, Na) as important borohydrides in hydrogen technologies, using ABINIT simulation package based on density functional theory (DFT) and the generalized gradient approximation (GGA). The pressure is in a wide range of 0 GPa to 40 GPa.

    pdf7p cumeo3000 01-08-2018 22 0   Download

  • As a result, the isothiocyanate (ITC) shows potential antioxidant activity via HAT mechanism. The most potential antioxidant is 3-isothiocyanato pro-1-en (3ITCP) with BDE(C−H) of 72.9 kcal/mol. The SET mechanism is not dominant in case of the studied ITCs. Moreover, the radicals formed H• removal had more reactive and less stable than the intial neutral compounds with lower IE, higher EA and ω.

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  • The surface of (1×2) and (1×1) lateral unit cells. The convergence property with respect to the number of Pt layers and the k-point mesh are found. The comparison between different surface types are done. By comparing the calculated results with two different theoretical simulated data, SIESTA and VASP, we found good agreement between them.

    pdf7p miulovesmile2 01-11-2018 13 0   Download

  • In this review, we have mainly focused on the recent computational studies on the bond dissociation enthalpies (BDE) of the X‒H bonds of the para and meta substituted benzene derivatives (3Y-C6H4X‒H and 4Y-C6H4X‒H with X = O, S, Se, NH, PH, CH2, SiH2 and Y = H, F, Cl, CH3, OCH3, NH2, CF3, CN, NO2).

    pdf13p bautroibinhyen211 27-11-2018 9 0   Download

  • p 01-01-1970   Download

  • p 01-01-1970   Download

  • A study was performed using density functional theory at the PW91PW91/DGDZVP2 level to investigate the structures and stability of the neutral nitrogen-doped titanium clusters TinN (n = 1-10). The most stable isomers may have spin state ranging from doublet to quartet to sextet. Interestingly, the ground-state structures of these clusters are consistently formed by adding an N atom on an edge and a face of the pure titanium cluster and the N atom prefers to stay on surface of the clusters.

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  • The theoretical results provide comprehensive understanding for recent experimental observations on the shift of the absorption energy assigned to E1 direct transitions within L and Γ points in the Brillouin zone of Si1-xGex alloy nanocrystals.

    pdf6p truongtien_09 08-04-2018 16 0   Download

  • p 01-01-1970   Download

  • p 01-01-1970   Download

  • We study the energy-loss function for lead in the framework of the time-dependent density functional theory, using the full-potential linearized augmented plane-wave plus local orbitals method. The ab initio calculations are performed in the adiabatic local density approximation. The comparison between the obtained energy-loss function for zero momentum transfer with those from reflection electron energy loss spectroscopy measurements and from first-principles calculations shows good agreement.

    pdf6p thuyliebe 08-10-2018 8 0   Download

  • We investigate the effect of PbTiO3 on the LaAlO3/SrTiO3 hetero-structure by density functional theory, where the asymmetry sandwich not only forms a quasi-two dimensional electron gas but also reveals a ferromagnetic state in the TiO2 interfaces. It is found out that magnetic moments of TiO2 interface layers are around 0.18 µB while they are mostly negligible in the pure LaAlO3/SrTiO3 system.

    pdf7p thuyliebe 09-10-2018 17 0   Download

  • Theoretical prediction of magnetism induced by defects or doping in non-metallic colloids has gained a renewed interests recently. In this work, we investigated the possible appearance of magnetism in Cu doped CaO nanocolloids activated by SPAN-80 in the framework of density functional theory (DFT). Despite of strong antiferromagnetic superexchange interaction between Cu2+ ions, the local magnetic moment of Cu may arise due to attachment of colloidal agent onto the surface of CaO nanocluster.

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  • The interaction of NpOþ 2 with Cle was studied using visibleenear-infrared spectroscopy in NaCleCaCl2eNaClO4, NaCleNaClO4, and CaCl2eNaClO4 solutions with ionic strength (I) of 6M. The spectra of NpOþ 2 around 980 nm varied with Cle concentration in the NaCleCaCl2eNaClO4 and NaCleNaClO4 solutions at [Cle] 3.5M, but not in the CaCl2eNaClO4 solution. Assuming the 1:1 interaction between NpOþ 2 and Cle, the apparent equilibrium constants at I ¼ 6M were evaluated.

    pdf5p minhxaminhyeu4 26-06-2019 6 0   Download

  • Chemical reactions take place due to the redistribution of electron density among the reacting partners. Focusing on changes in electron density, which accompany the breaking and forming of chemical bonds, instead of the changes in the wave function accompanying them, allows us to use the ‘‘classical’’ three-dimensional language. Conceptual density functional theory (DFT) quantifies the possible responses of the system to various changes in density.

    pdf612p xunu1311 03-11-2012 43 3   Download

  • The geometries and spin density distribution of phenolic radicals are investigated by density functional theory (DFT) at the B3LYP level. Rusults are indicated that spin density distribution of phenolic radicals is high at the O and C (para) positions.

    pdf12p phalinh19 20-08-2011 30 2   Download



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