Electronic properties and vibrational spectra of (NH4)2M″(SO4)2·6H2O (M = Ni, Cu) Tutton's salt: DFT and experimental
Santunu Ghosh1, Saif Ullah2, João P A de Mendonça2
1National System of Laboratories in Nanotechnologies (SisNANO), Department of Physics, Federal University of Viçosa, Viçosa 36570-000, MG, Brazil.
Abstract:
The complex crystals of the family of the Tutton's salt have been investigated through the numerous experimental and theoretical studies to understand their physical properties and their potential technological applications. In spite of the more than 60 years of research, there are very few studies about the electronic properties of Tutton's salt. In our present work, we have calculated the stability, electronic properties and the first theoretical study of band structure of the three different crystals of the Tutton's salt, ammonium nickel sulfate hexahydrate ((NH4)2Ni(SO4)2·6H2O), ammonium nickel-copper sulfate hexahydrate ((NH4)2Ni0.5Cu0.5(SO4)2·6H2O) and ammonium copper sulfate hexahydrate ((NH4)2Ni(SO4)2·6H2O) with the help of periodic ab-initio calculations based on density functional theory (DFT). In addition to this, the internal Raman and FTIR modes of the ionic fragments [Ni(H2O)6]2+, [Cu(H2O)6]2+ NH4+ and SO42- of the sample crystals were obtained by employing the ab initio and the orientation of the molecular vibrations of the ionic fragments have been presented in picturized form. Furthermore, the Raman and FTIR spectroscopy of the sample crystals were measured in the range 100-4000 cm-1 and 400-4000 cm-1 respectively, and the internal vibrational modes obtained from experimental measurement have been compared with those obtained from DFT calculations.
Related Concept Videos
02:42Valence Bond Theory
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,...
01:08IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations
01:16IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to the...
01:19NMR Spectroscopy Of Amines
01:24Mass Spectrum: Interpretation