Related Experiment Video
Updated: Aug 26, 2025
Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Cu Clusters (n = 13, 43, and 55) as Possible Degradant Agents of mSF6 Molecules (m = 1, 2): A DFT Study
S Mejía Sintillo1,2, Alejandro Bautista Hernández1, Alejandra Alicia Peláez Cid1
1Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería, Apdo. Postal J-39, Puebla, 72570, Mexico.
Abstract:
In order to obtain the structural and electronic properties of pristine copper clusters and Cu13-SF6, Cu43-SF6, Cu55-SF6, Cu13-2SF6, Cu43-2SF6, and Cu55-2SF6 systems, DFT calculations were carried out. For Cu13-mSF6, its surface suffers a drastic deformation, and Cu43-mSF6 at its outer surface reveals strong interaction for the first chemical molecule; when the second molecule is interacting, these outer surfaces are not severely affected. These two cases degraded fully the first SF6 molecule; however the second molecule is bonded to the latter systems and for Cu55-mSF6 (m = 1 and 2) a structural transformation from SF6 →SF4 appears as well as inner and outer shells that display slight deformations. The electronic gaps do not exhibit drastic changes after adsorption of mSF6 molecules, and the magnetic moment remains without alterations. The whole system shows thermal and vibrational stability. In addition, for Cu13-mSF6 the values of the optical gap and intensity of the optical exhibit changes with respect to the pristine case (Cu13), and the rest of the systems do not exhibit major oscillations. These icosahedral copper clusters emerge as a good option to degrade mSF6 molecules.
More Related Videos
07:18Natural Product Discovery with LC-MS/MS Diagnostic Fragmentation Filtering: Application for Microcystin Analysis
Published on: May 31, 2019
08:44Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
Published on: August 22, 2017
Related Concept Videos
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...
02:46Crystal 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,...
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...
02:30Stability of Substituted Cyclohexanes
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
02:52VSEPR Theory and the Basic Shapes