Phonon structure, infra-red and raman spectra of Li2MnO3 by first-principles calculations
EntityUAM. Departamento de Física Aplicada; UAM. Departamento de Ingeniería Química
10.3390/ma15186237Materials 15.18 (2022): 6237
ProjectGobierno de España. PID2020-112770RB-C22
SubjectsCrystals Structures; Infra Red; Lithium Recoveries; Monoclinics; Phonon Structures; Física
Rights© 2022 by the authors
Esta obra está bajo una Licencia Creative Commons Atribución 4.0 Internacional.
The layer-structured monoclinic Li2MnO3 is a key material, mainly due to its role in Li-ion batteries and as a precursor for adsorbent used in lithium recovery from aqueous solutions. In the present work, we used first-principles calculations based on density functional theory (DFT) to study the crystal structure, optical phonon frequencies, infra-red (IR), and Raman active modes and compared the results with experimental data. First, Li2MnO3 powder was synthesized by the hydrothermal method and successively characterized by XRD, TEM, FTIR, and Raman spectroscopy. Secondly, by using Local Density Approximation (LDA), we carried out a DFT study of the crystal structure and electronic properties of Li2MnO3. Finally, we calculated the vibrational properties using Density Functional Perturbation Theory (DFPT). Our results show that simulated IR and Raman spectra agree well with the observed phonon structure. Additionally, the IR and Raman theoretical spectra show similar features compared to the experimental ones. This research is useful in investigations involving the physicochemical characterization of Li2MnO3 material
Google Scholar:Pulido, Ruth - Naveas, Nelson - Martín Palma, Raúl José - Agulló-Rueda, Fernando - Ferro Fernández, Víctor Roberto - Hernández-Montelongo, Jacobo - Recio-Sánchez, Gonzalo - Brito, Iván - Manso Silván, Miguel
This item appears in the following Collection(s)
Showing items related by title, author, creator and subject.
Fabrication and characterization of nanostructured porous silicon-silver composite layers by cyclic deposition: Dip-coating vs spin-coating
Antibacterial activity and kinetic release of Laureliopsis philippiana (looser) essential oil from nanostructured porous silicon with surface-functionalization alternatives
Nanoporous silicon microparticles embedded into oxidized hyaluronic acid/adipic acid dihydrazide hydrogel for enhanced controlled drug delivery França, Carla Giometti; Plaza, Tanya; Naveas, Nelson; Andrade Santana, Maria Helena; Manso-Silván, Miguel; Recio, Gonzalo; Hernandez-Montelongo, Jacobo