The bonding character of CO 2 + and CS 2 + was examined using the electron localization function (ELF) method. The HF, MP2, and B3LYP-DFT wave functions were projected onto the single–triple and double–double resonance forms of the molecules to determine the relative contribution of the ...
Further insights into chemical interactions within DHQ-BN are provided through the examination of the highest occupied crystal orbital (HOCO), lowest unoccupied crystal orbital (LUCO), and electron localization function (ELF) analyses, as illustrated in Fig. 4c,d. These analyses reveal distinctive orb...
In order to study the bond interactions of doped systems, we conducted the electron localization function (ELF) analysis using the Multiwfn program package40. The ELF is usually interpreted as the probability of finding an electron pair localized in some region of the real space. There are three...
Ca2NiSn2 – A Polymorphic Intermetallic Phase: Atomic and Electronic Structure as well as a Topological Description of the Phase Transition by a Sigmatropic‐Type Rearrangement of Ni and Sn AtomsTinIntermetallic phasesELF (Electron Localization Function)...
The calculated electron localization function offering a reliable measure of electron pairing and localization, revealed high ELF values (>0.7) between boron and iridium in [BIr6] trigonal prisms in CuIr2B2-x and in [BIr4] tetrahedra for B–Ir shorter contacts in CuIrB suggesting partly covalent...
Other parameters such as: molecular electrostatic potential (MEP), frontier molecular orbital (FMO), partial density of states (PDOS), Electron Localization Function (ELF), Electron Density Differences Maps (EDDM) and Mulliken population analysis (MPA) as well have also been computed to gain ...
The electronic structure of iron-oxo porphyrin π-cation radical complex Por·+FeIVO (SH) has been studied for doublet and quartet electronic states by means of two methods of the quantum chemical topology analysis: electron localization function (ELF) η(r) and electron density ρ(r). The ...
Figure 5. Contours of the electronic localization function (ELF). Electron localization function isosurface maps for (a) Rh2B-I at 0 GPa, (b) RhB2-II at 0 GPa, and (c) C2/m phase at 50 GPa respectively. FtroarnsRithioBn2, wRahsBo2b-IsIerivsetdheinmthoesthtihgherpmroesds...
Electron localization function (ELF). (a) The isosurface demonstration of pristine (0) bilayer Cr2Ge2Te6. (b) The two-dimensional contour map in the direction of [001], the cut surface is shown in blue. Full size image The MAE is defined as \(MAE={E}_{[100]}-{E}_{[001]}\) ...
45. The electron localization function (ELF)46,47and Bader charge48were also computed using VASP. In addition, all the crystal structures and electron localization functions (ELF) diagrams were generated using VESTA 3.4.449. The elastic constants were determined by calculating stress tensor generated...