Electronic Structure Calculations: Density Functional Methods for Spin Polarization, Charge Transfer, and Solvent Effects in Transition Metal Complexes

1998 ◽  
pp. 179-196 ◽  
Author(s):  
Jian Li ◽  
Louis Noodleman
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Transition Metal ◽  
Spin Polarization ◽  
Solvent Effects ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Structure Calculations

Hydrodesulphurization of Thiophene by Transition Metal Sulphides: The Electronic Basis for Catalytic Activity

1994 ◽  
Vol 344 ◽  
Author(s):  
Timo S. Smit ◽  
K. H. Johnson
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Density Functional ◽  
Scattered Wave ◽  
Electronic Structure Calculations ◽  
Activity Parameter ◽  
And Topology ◽  
Electronic Parameters ◽  
Structure Calculations

AbstractTransition metal sulphides (TMS) have the ability to catalyze the hydrodesulphurization (IDS) of thiophenes occurring in oil. The catalytic activity varies strongly across the TM series, and can in some cases be significantly enhanced by the addition of promotor elements (e.g. Co/Ni in MoS2).From a series of density functional (DF) scattered-wave electronic structure calculations on first, second and third row TMS, electronic parameters related to the catalytic activity have been identified. The occupation and topology of metal-sulphur antibonding orbitals near the Fermi level are particularly important. An activity parameter, I, which is a measure of the strength of the interaction between metal d and sulphur 3p electrons, correlates well with the experimental HDS activities.

Magnetic Ground State and Electronic Structure Calculations of PbMnO3 Using DFT

2014 ◽  
Vol 895 ◽  
pp. 420-423 ◽  
Author(s):  
Sathya Sheela Subramanian ◽  
Baskaran Natesan
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Fermi Level ◽  
Ground State ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Magnetic Ground State ◽  
Electronic Band ◽  
Structure Calculations ◽  
Centrosymmetric Structure

Structural optimization, magnetic ground state and electronic structure calculations of tetragonal PbMnO3have been carried out using local density approximation (LDA) implementations of density functional theory (DFT). Structural optimizations were done on tetragonal P4mm (non-centrosymmetric) and P4/mmm (centrosymmetric) structures using experimental lattice parameters and our results indicate that P4mm is more stable than P4/mmm. In order to determine the stable magnetic ground state of PbMnO3, total energies for different magnetic configurations such as nonmagnetic (NM), ferromagnetic (FM) and antiferromagnetic (AFM) were computed for both P4mm and P4/mmm structures. The total energy results reveal that the FM non-centrosymmetric structure is found to be the most stable magnetic ground state. The electronic band structure, density of states (DOS) and the electron localization function (ELF) were calculated for the stable FM structure. ELF revealed the distorted non-centrosymmetric structure. The band structure and DOS for the majority spins of FM PbMnO3showed no band gap at the Fermi level. However, a gap opens up at the Fermi level in minority spin channel suggesting that it could be a half-metal and a potential spintronic candidate.

Molecular Dynamics Study Of Si/Si3N4 Interface

1996 ◽  
Vol 446 ◽  
Author(s):  
Martina E. Bachlechner ◽  
Ingvar Ebbsjö ◽  
Rajiv K. Kalia ◽  
Priya Vashishta
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Charge Transfer ◽  
Md Simulations ◽  
Electronic Structure Calculations ◽  
Interface Structure ◽  
Bond Bending ◽  
Three Body ◽  
Structure Calculations ◽  
Weber Potential

AbstractStructural correlations at the Si(111)/Si3N4(0001) interface are studied using the molecular dynamics (MD) method. In the bulk, Si is described by the Stillinger-Weber potential and Si3N4 by an interaction potential which contains two-body (steric, Coulomb, electronic polarizabilities) and three-body (bond bending and stretching) terms. At the interface, the charge transfer from silicon to nitrogen is taken from LCAO electronic structure calculations. Using these Si, Si3N4 and interface interactions in MD simulations, the interface structure (atomic positions, bond lengths, and bond angles) is determined. Results for fracture in silicon are also presented.

Identifying the catalytically active sites on the layered tri-chalcogenide compounds CoPS3 and NiPS3 for efficient hydrogen evolution reaction

2021 ◽  
Author(s):  
Khorsed Alam ◽  
Tisita Das ◽  
Sudip Chakraborty ◽  
Prasenjit Sen
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
Catalytically Active ◽  
Structure Calculations

Electronic structure calculations based on density functional theory are used to identify the catalytically active sites for the hydrogen evolution reaction on single layers of the two transition metal tri-chalcogenide...

scholarly journals Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls

2020 ◽  
Vol 22 (2) ◽  
pp. 781-798 ◽  
Author(s):  
Elliot Rossomme ◽  
Christianna N. Lininger ◽  
Alexis T. Bell ◽  
Teresa Head-Gordon ◽  
Martin Head-Gordon
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Driving Forces ◽  
Metal Carbonyl ◽  
Electronic Structure Calculations ◽  
Frequency Shifts ◽  
Structure Calculations

Our direct DFT decomposition of CO frequency shifts updates the paradigm for metal carbonyl binding.

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