Density Function Method

This study employs the tight-binding density functional method GFN1-xTB to investigate the structural and electronic properties of TiO2-ZnO and TiO2-ZnO composite materials modified by Li, Na, K, and Fe metals. Computational analyses reveal the formation of weak covalent bonds between the TiO2 and ZnO components within the composite system. Doping TiO2-ZnO with metals induces significant alterations in the electronic structure, particularly in terms of ionization energy and global electrophilic index.

5p vikwong 29-09-2024 2 1   Download

This article presents computational insights into the geometric and electronic structures of NbSi4 −/0 clusters using density functional theory and the CASSCF/CASPT2 method. The anionic and neutral ground states are identified as the 1A′ and 2A′ states, respectively, within a trigonal bipyramidal isomer where the Nb atom occupies the equatorial position. The adiabatic detachment energy for the transition from the anionic ground state 1A′ to the neutral ground state 2A′ is estimated to be 2.30 eV.

8p dianmotminh02 03-05-2024 5 2   Download

The document will be structured as follows: In Chapter 2 outline the methodology, discussing the computational techniques used to evaluate the interaction energies and evaluating the construction of the TT and D3(BJ) correction terms. Chapter 3 attempts to establish a foundational understanding of how these methods model vdW interactions by evaluating the performance of the corrected and uncorrected HF and DFT methods in comparison with CCSD(T) energies for a selection of inert gas dimers, and simple molecule-molecule interactions.

63p runthenight04 02-02-2023 9 2   Download

In the paper "Experimental and theoretical studies on the composite composed of graphene oxide and polyaniline", we report theoretical and experimental results on graphene oxide – polyaniline composites. Experimental results in this study were obtained by using different techniques: X-ray diffraction (XRD), Scanning electron microscope (SEM) and from cyclic voltammetry. The theoretical results were acquired using method of density functional theory (DFT).

5p runordie3 27-06-2022 14 3   Download

Research purpose: Using computational chemistry methods to study the mechanism of hydrogenation CO on the transition metal catalyst systems of Ni, Cu, Co, bimetallic catalysts NiCu, CoCu and catalytic systems bearing cluster on oxide carriers: MgO, Al2O3 and activated carbon (AC); compare and clarify the role of catalyst centers in single or bimetallic catalyst systems; clarifies the role of carriers (MgO, Al2O3 and AC) in the hydrogenation of CO.

27p thebadguys 08-06-2021 26 4   Download

Purpose: Using the density functional method (DFT) to find out the mechanism of CO2 hydrogenation reaction, the main product, by-products, the optimal reaction path, compare and evaluate the catalytic ability of the Ni5 cluster, Ni5/MgO, and Ni5/AC.

25p thebadguys 08-06-2021 12 3   Download

In our study, we have prepared nano-sized ZnS and ZnS:Mn2 powders using the co-precipitation method. We investigated the effect of the Mn2 doping concentration; and we are focusing on attempting to obtain a strong orange emission of this material. It has been observed that ZnS nanopowder of 1.0 at. Mn2+ has maximal PL emission at 590 nm.

9p tamynhan8 04-11-2020 7 2   Download

In this work, we investigate the defect structure of silicene with a vancacy and the adsorption mechanism of isopropanol on the surface of defected silicene by employing the Density Functional Theory method.

8p tamynhan6 14-09-2020 15 2   Download

Signals and Signal Spaces The goal of this chapter is to give a brief overview of methods for characterizing signals and for describing their properties. Wewill start with a discussion of signal spaces such as Hilbert spaces, normed and metric spaces. Then, the energy density and correlation function of deterministic signals will be discussed. The remainder of this chapter is dedicated to random signals, which are encountered in almost all areas of signal processing. Here, basic concepts such as stationarity, autocorrelation, and power spectral densitywill be discussed. ...

21p doroxon 12-08-2010 88 5   Download