DFT investigation

In this study, metal cations exchange and adsorption processes onto kaolinite surfaces are investigated using first-principles calculations. Obtained results indicate that the exchanges of cations are mostly unfavorable, and the Al sites are conveniently replaced compared to Si sites.

9p vithomson 02-07-2024 3 0   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 4 1   Download

This study focuses on examining the effect of the π bridge on the properties of the molecule. The structural parameters of the molecular geometry were optimized, the HOMO and LUMO energies were calculated and analyzed in detail. In addition, the absorption wavelength, excitation energy, vibration intensity and electron transfer were calculated through the time-dependent density functional theory (TD-DFT) method.

6p dianmotminh02 03-05-2024 4 2   Download

The electronic states of FeSin −/0/+ (n = 1-2) clusters have been investigated with DFT, CASPT2, and DMRGCASPT2 methods. By using relatively large active spaces, the DMRG-CASPT2 method is found to provide highly accurate relative energies for the various relevant electronic states. Leading configurations, bond distances, harmonic vibrational frequencies, and relative energies for the low-lying states of the title clusters are reported.

9p dianmotminh02 03-05-2024 4 2   Download

Ebook "A structural and vibrational investigation into chromylazide, acetate, perchlorate, and thiocyanate compounds" reviews the structural and vibrational properties of chromyl azide, acetate, perchlorate, and thiocyanate from a theoretical point of view by using Density Functional Theory (DFT) methods. These compounds are extensively used in organic syntheses and the study of their structure and spectroscopy has become fundamental.

91p coduathanh1122 27-03-2024 1 1   Download

Hydrogen bonding on two-dimensional silicon carbide (2D SiC) was studied using molecular dynamics and ab initio calculations. By investigating a converged density functional theory (DFT) calculation, the stable bonding sites of a hydrogen atom on the 2D SiC were found at the top sites (TSi and TC, of which TSi is a more stable adsorption site).

8p vijeff 30-11-2023 3 2   Download

In this study, two transition-metal perovskites SrMO3 (M = Mn and Co) of interest were studied. Their structural, electronic and magnetic properties were investigated via the full-potential linear muffin-tin orbital (FP-LMTO) method within a generalized gradient approximation (GGA) and GGA + U in the framework of the density functional theory (DFT).

8p viberbers 09-08-2023 4 3   Download

Half-Heusler (hH) alloys are an intriguing class of materials with significant potential for applications in spintronics, thermoelectrics, optoelectronics, and magnetoelectronics due to their unique adjustable properties. In this work, we have investigated the structural, thermodynamic, mechanical, and electronic properties of RuVZ (Z: As, Bi, Sb) half-Heusler materials using the density functional theory (DFT) as implemented in the quantum espresso computational suite.

14p viberkshire 09-08-2023 6 3   Download

Pristine graphene and graphene derivatives have been investigated with the density functional theory (DFT). The calculations consist of structural optimization, density of states (DOS), projected density of states (PDOS) based on orthorhombic 4-atom unit cell.

9p vidudley 20-02-2023 5 1   Download

CO adsorption on the Cu(211) surface was investigated using energy, geometry and vibrational data, which were produced through periodic DFT computations. Adsorption on the (111) terrace, as well as the previously reported top and bridge sites of the stepedges, was studied at 0.25, 0.33, 0.50, 0.66, 0.75, and 1.00 monolayer (ML) CO coverage. Results showed that up to and including 0.50 ML, on-top or bridge adsorption is preferred on the step-edges.

13p lyhuyenthu 31-01-2023 3 2   Download

"Zinc-doped silicene nanoribbons under the influence of constant electric field: A DFT study" investigates the structural and electrical properties of SNRs when doped with zinc. In addition, the system is placed in a constant external electric field. Research shows that the top configuration is the most stable configuration in the external electric field. The research creates a premise for applications in controlling the properties of materials by doping and external electric field effects.

8p lieuyeuyeu18 23-12-2022 14 4   Download

"Some properties of As-doped silicene nanoribbons: A DFT study" used the Density functional method (DFT) and VASP software to investigate some properties of the structure of silicene nanoribbons after doping asen. There are six structures studied including top, valley, ortho, meta, para and 100% configurations. This work creates new materials for application in science and technology in the future.

14p lieuyeuyeu18 23-12-2022 7 3   Download

"Tuning the electronic and magnetic properties of MgO monolayer by nonmetal doping: A first-principles investigation" suggests an effective approach to tune the electronic and magnetic properties of the pristine and doped MgO monolayer by simply controlling the dopant concentration and distance between dopants, which may be helpful for the applications in optoelectronic and spintronic nanodevices.

21p lieuyeuyeu18 23-12-2022 5 4   Download

"A first-principles study of propanol adsorption on Monolayer Molybdenum Diselenide (MoSe2)" investigate the adsorption mechanism of propanol gas on the surface of monolayer MoSe2 by the quantum simulation method. The images of the potential energy surfaces for configuration of adsorbate on MoSe2 surface were investigated using the Computational DFT-based Nanoscope tool to explore the most stable configurations and diffusion possibilities.

10p lieuyeuyeu18 23-12-2022 7 3   Download

In the study "Structural and electronic properties of germanene adsorbing O2, N2, and H2 gases: A DFT study" DFT calculations under van der Waals corrections are utilized to investigate the adsorption mechanism of the O2, N2 and H2 gases on germanene. The first-principles physical quantities are sufficiently developed to determine the structural and electronic properties, including the adsorption energies, optimal structural parameters, the electronic band structures, the charge density distribution.

6p lieuyeuyeu18 23-12-2022 9 4   Download

The CO2 electrochemical reduction to CO on dual precious metal atoms M2 (M2 = Pt2, Pd2, and Pt1Pd1) decorated graphene (M2/G) is investigated by using density functional theory with van der Waals corrections. The electronic structure analyses show that the dual precious metal atoms anchored graphene are able to activate CO2 thanks to the charge transfer from metal atoms to the antibonding π* orbital of CO2.

5p vifred 23-12-2022 14 3   Download

This work studies one-dimensional germanene materials (germanene nanoribbons (GeNRs)) when doped with B atoms. The doped structure and electromagnetic properties of the pre-and post-doping systems will be studied and investigated.

9p viharry 15-12-2022 7 2   Download

In the paper, we investigate the structure and electronic properties of the pristine germanene nanoribbon and four adsorption configurations of 1F and 2F on the substrate of germanene nanoribbon. We obtained the parameters of the most stable structures of pristine germanene nanoribbon and four adsorption configurations. The band structure and the density of state and the part density of state for each element were also obtained.

12p vispyker 14-11-2022 54 5   Download

The activation of carbon dioxide (CO2) by catalytic systems comprising a transition metal (Co, Cu,Ni) on an activated carbon (AC) support was investigated using a combination of different theoretical calculation methods: Monte Carlo simulation, DFT and DFT-D, molecular dynamics (MD), and a climbing image nudged elastic band (CI-NEB) method. The results obtained indicate that CO2 is easily adsorbed by AC or MAC (M: Cu, Co, Ni).

9p runordie3 27-06-2022 15 2   Download

Density functional theory (DFT) calculations were performed to investigate the adsorption of carbon dioxide (CO2) on metal-organic framework (MOF-5) and alkali-metal (Li, K, Na) doped MOF-5s. The adsorption energy calculation showed that metal atom adsorption is exothermic in MOF-5 system. Moreover, alkali-metal doping can significantly improve the adsorption ability of carbon dioxide on MOF-5. The best influence is observed for Li-doping.

6p runordie3 27-06-2022 17 2   Download