Density Functional Theory

This study presents a novel neural network (NN) framework for developing force fields specific to graphene monolayers, utilizing data obtained from first-principles calculations. The authors analyze three primary force components, force magnitude and the cosines of two angles across different configurations of surrounding carbon atoms.

7p viengfa 28-10-2024 4 2   Download

In recent years, the understanding of processes on material surfaces has drawn considerable interest from scientists. The adsorption stage is important for further insights into surface interactions and photocatalytic reactions. In this study, we use density functional theory computations to investigate the adsorption of sulfamethoxazole (SMX) molecules on the rutile-TiO2 (001) surface (r-TiO2 ).

8p viyoko 01-10-2024 3 1   Download

In this paper, the calculation was done to determine the magnetic exchange of the studied molecules, Schiff base complexes via DFT calculations. Using the ZORA approach with the BP86 functionals and appropriate basis set def2-tzvp and Coulomb fitting, the optimized geometries were obtained with reliable accuracy and precision. The dipole moment was calculated.

5p vikwong 29-09-2024 5 1   Download

Bài viết "Tính chất nhiệt điện và quang học của vật liệu đơn lớp β-GEX (X = S, SE, TE)" trình bày về tính chất nhiệt điện của vật liệu đơn lớp GeX (X= S, Se và Te) cấu trúc ẞ được khảo sát dựa trên lý thuyết phiếm hàm mật độ (Density functional theory) và phương trình Boltzmann. Kết quả thu được của nghiên cứu cho thấy tham số bằng khen là một hàm của biến dạng kéo dọc trục. Mời các bạn cùng tham khảo!

9p dathienlang1012 03-05-2024 2 1   Download

The geometries and relative stabilities of 15 tautomeric forms and the corresponding isomers of the studied molecules have been identified and their relative stabilities are investigated. The potential energy profiles and intrinsic reaction coordinates (IRC) calculations along the proton transfer coordinates both in the ground and in the excited state are monitored as well. The impact of the donating (OMe) and withdrawing (NO2) groups on the single and double proton transfers are investigated both in the gas phase and solution.

9p dianmotminh02 03-05-2024 10 2   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

Luận văn thạc sĩ đặt mục tiêu nghiên cứu về các tính chất điện, tính chất quang học và tính chất nhiệt điện của hệ vật liệu Molybdenum carbon (Mo2C-) trong hệ hai chiều MXenes từ đơn lớp đến đa lớp dựa trên lý thuyết phiếm hàm mật độ (Density Functional Theory) và lý thuyết vận chuyển Boltzmann. Các cấu trúc hai chiều của vật liệu Mo2C- được tính toán dựa trên nguyên lý đầu tiên của lý thuyết phiếm hàm mật độ, sử dụng máy tính công suất cao để tìm ra tính chất của hệ.

65p khanhchi2510 19-04-2024 7 4   Download

The geometric structure, stability, dissociation channel and magnetism of AgnCo clusters (n = 1–12) have been studied using density functional theory. The results show that the Co atom tends to choose the highest coordination position.

7p videadpool 05-05-2023 5 3   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 this work, we use two available models of nuclear density distributions obtained from the electron scattering experiments and the density functional theory (DFT). The OM results show that the former gives better description of the 12C nuclear density distribution than the latter. Therefore, the DFT should be worked on for improving the nuclear density description of 12C in the future.

6p larachdumlanat127 02-01-2021 7 2   Download

Understanding the binding mechanism between gold nanoparticles and biomolecules is a fundamental step for numerous applications in biosensors and targeted drug delivery. This study aims to clarify the adsorption behaviors of CYS and GSH on the gold surface using a small gold Au8 cluster as a model reactant.

9p larachdumlanat127 02-01-2021 13 3   Download

The structural calculations such as band structure, density of states and optical properties were carried out under the framework of the Density Functional Theory (DFT). A theoretical analysis by computer simulation is expected to clarify the doping effects in detail and compare well with experimental results.

7p tamynhan9 02-12-2020 14 2   Download

In order to understand the photocatalytic mechanisms of N-doped TiO2 with different doping positions of N, this research performed ab-initio calculations based on density functional theory (DFT) without and with Hubbard U correction, concentrate on the electronic structure of the materials.

8p tamynhan9 02-12-2020 24 2   Download

In this research, first principle calculations based on Time-Dependent Density Functional Theory (TDDFT) have been used to study the geometry structures, the binding energies and electronic properties of (TiO2)n clusters with n = 1/10. All possible structures of TiO2 clusters have been built, optimized and studied.

7p tamynhan9 02-12-2020 13 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 research, the structural and electronic properties of N-doped anatase TiO2 layers were evaluated using the density functional theory (DFT). The results show that doping positions of N atoms cause different effects on the size and shape of unit cells of models.

7p tamynhan8 04-11-2020 18 3   Download

This study investigates the adsorption mechanism of 2-butanone (ethyl methyl ketone) on the surface of graphene by using Density Functionals Theory (DFT). A 2-butanone molecule was chosen as a selected example of main volatile organic compounds (VOCs) in exhaled breath.

9p tamynhan6 14-09-2020 15 2   Download

In this work, in the framework of density functional theory, we study the electronic thermal conductivity of the compound by employing the solution of Boltzmann Transport Equation in a constant relaxationtime approximation. The results show that the electronic thermal conductivity drastically increases with the increase of temperature and carrier concentration which have a detrimental effect on the thermoelectric performance.

7p tamynhan6 14-09-2020 10 3   Download