Analysis of the Geometric and Electronic Structure of Spin-Coupled Iron–Sulfur Dimers with Broken-Symmetry DFT: Implications for FeMoco
Bardi Benediktsson, Ragnar Björnsson
Abstract
SCAN, B97-D3, TPSSh, and B3LYP* as accurate density functionals for describing the electronic structure of iron-sulfur clusters in general, including the complex FeMoco cluster of nitrogenase.
Topics & Concepts
Density functional theoryElectronic structureChemistryMetalChemical physicsLigand (biochemistry)CrystallographyDimerComputational chemistryReceptorOrganic chemistryBiochemistryElectrocatalysts for Energy ConversionMetalloenzymes and iron-sulfur proteinsCatalytic Processes in Materials Science