Molybdenum selenide (MoSe) is a van der Waals layered crystal with both the anisotropic light absorption and light scattering outside its surface. At present, the study of the Raman tensor of MoSe, which affects and even determines the inelastic light scattering's anisotropy, is not sufficient. In this research, with the aim of studying the out-of-plane anisotropy, we performed systematic angle-resolved polarized Raman (APR) spectroscopy and abstracted complete Raman tensors both experimentally and theoretically. In addition, according to first-principles calculations, in different conditions of laser excitation, MoSe has various Raman tensor forms, of which the phase difference between Raman tensor elements of the mode is a particular one. By studying the anisotropic optical absorption properties, we confirmed that it is the dispersion and absorption of MoSe under different pump light that lead to the photon-energy-dependent phase differences.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1021/acs.jpclett.0c01183 | DOI Listing |
J Chem Phys
December 2024
Department of Physics and Astronomy, Curtin University, Perth, Western Australia 6102, Australia.
Accurate Rayleigh and Raman scattering cross sections, tensor components, depolarization ratios, and reversal coefficients for all rovibrational transitions within the X1Σg+ ground electronic state of H2 have been calculated. Raman spectra have been generated using these data. A method for calculating Raman scattering cross sections is formulated that is valid below the ionization threshold and in the region containing resonances, which explicitly accounts for all bound and dissociative vibrational levels of the bound intermediate electronic states and approximately accounts for the ionization continuum.
View Article and Find Full Text PDFHum Brain Mapp
December 2024
Division of Interdisciplinary Brain Sciences, Department of Psychiatry and Behavioral Sciences, Stanford University, Palo Alto, California, USA.
Neurodevelopmental disorders (NDDs) can severely impact functioning yet effective treatments are limited. Greater insight into the neurobiology underlying NDDs is critical to the development of successful treatments. Using a genetics-first approach, we investigated the potential of advanced diffusion-weighted imaging (DWI) techniques to characterize the neural microstructure unique to neurofibromatosis type 1 (NF1) and Noonan syndrome (NS).
View Article and Find Full Text PDFJ Chem Theory Comput
November 2024
Department of Chemistry, Rice University, Houston, Texas 77005, United States.
The use of machine learning (ML) algorithms in molecular simulations has become commonplace in recent years. There now exists, for instance, a multitude of ML force field algorithms that have enabled simulations approaching level accuracy at time scales and system sizes that significantly exceed what is otherwise possible with traditional methods. Far fewer algorithms exist for predicting rotationally equivariant, tensorial properties such as the electric polarizability.
View Article and Find Full Text PDFJ Chem Theory Comput
November 2024
Chair of Theoretical Chemistry, Technische Universität Dresden, 01062 Dresden, Germany.
Layered framework materials, a rapidly advancing class of porous materials, are composed of molecular components stitched together via covalent bonds and are usually synthesized through wet-chemical methods. Computational infrared (IR) and Raman spectra are among the most important characterization tools for this material class. Besides the known spectra of the molecular building blocks and the solvent, they allow for monitoring of the framework formation during synthesis.
View Article and Find Full Text PDFEur Heart J Cardiovasc Imaging
October 2024
Oxford Centre for Clinical Magnetic Resonance Research, University of Oxford, Oxford, UK.
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!