Related Experiment Video
Updated: Oct 4, 2025
![The Synthesis of [Sn10SiSiMe334]2- Using a Metastable SnI Halide Solution Synthesized via a Co-condensation Technique](/_next/image?url=https%3A%2F%2Fcloudfront.jove.com%2FCDNSource%2Fteasers%2F54498.jpg&w=3840&q=50)
The Synthesis of [Sn10SiSiMe334]2- Using a Metastable SnI Halide Solution Synthesized via a Co-condensation Technique
Published on: November 28, 2016
Ab initio DFT simulation of electronic and magnetic properties of Tin+1 and FeTin clusters
Rachida Haichour1, Sofiane Mahtout2
1Laboratoire de Physique Théorique, Faculté Des Sciences Exactes, Université de Bejaia, 06000, Bejaia, Algeria. rachida.haichour@univ-bejaia.dz.
Abstract:
We report a computational investigation of the electronic and magnetic properties of neutral Tin+1 and FeTin (n = 1-10) clusters using ab initio calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA). The best structures for Tin+1 and FeTin clusters are planar for size n < 5, while from n = 5, they showed a compact three-dimensional cage structure. For the best structures of the FeTin clusters, the Fe atoms favor the peripheral position with the highest coordination with the neighboring Ti atoms. The evolution as a function of the size of the average binding energies (Eb/atom) and HOMO-LUMO gaps of Tin+1 and FeTin (n = 1-10) clusters are studied. The stability results show that the Tin+1 clusters have relatively higher stability than the FeTin cluster with the same size. In addition, the vertical ionization potentials and electron affinities, chemical hardness, and atomic magnetic moment of Tin+1 and FeTin (n = 1-10) clusters are also investigated.
Related Concept Videos
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
02:42Valence Bond Theory
03:02Colors and Magnetism
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
01:29Field Effect Transistor
02:27Predicting Molecular Geometry