Origin of the high-frequency doublet in the vibrational spectrum of vitreous SiO2
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This study compares the structure and decomposition behaviors of theα,β, and γ polymorphs of Ca(BH 4) 2 for hydrogen storage. Samples with different polymorphic contents are characterized using powder X-ray diffraction and vibrational spectroscopy. Decompo ...
The dynamics and bonding of the complex hydride LiBH4 have been investigated by vibrational spectroscopy and density functional theory (DFT). The combination of infrared, Raman, and inelastic neutron-scattering (INS) spectroscopies on hydrided and deuterat ...
Quantum chemical methods are important tools for the predictions of electronic structure and energetics of molecules providing the interpretation of spectroscopic experiments and reaction mechanisms. In this thesis, density functional theory (DFT) and wave ...
Connectedness and applied stress strongly affect elasticity in solids. In various amorphous materials, mechanical stability can be lost either by reducing connectedness or by increasing pressure. We present an effective medium theory of elasticity that ext ...
Vibrationally resolved spectra provide a stringent test of the accuracy of theoretical calculations. We combine the thawed Gaussian approximation (TGA) with an on-the-fly ab initio (OTF-AI) scheme to calculate the vibrationally resolved emission spectra of ...
The infrared absorption spectra of jennite, tobermorite 14 angstrom, anomalous tobermorite 11 angstrom, and normal tobermorite 11 angstrom are simulated within a density-functional-theory scheme. The atomic coordinates and the cell parameters are optimized ...
We investigate the jamming transition observed in vibrated granular systems composed of millimeter size glass beads. When a granular system is submitted to vibrations with decreasing intensity, it evolves in a way similar to glass-forming liquids: from a l ...
Trans Tech Publications Ltd, Laublsrutistr 24, Ch-8717 Stafa-Zurich, Switzerland2012
Femto- to picosecond excited-state dynamics of the complexes Re(L)(CO)(3)(N,N) (N,N = bpy, phen, 4,7-dimethyl-phen (dmp); L = Cl, n = 0; L = imidazole, n = 1+) were investigated using fluorescence up-conversion, transient absorption in the 650-285 nm ...
The high energy of hydrogen vibrations in solids is the origin of their strong impact on thermodynamic properties. The peculiar structure of complex hydrides amplifies this impact. We shed light on the vibrational properties of three allotropes of Ca(BH4)2 ...
The vibrational spectrum of a tunneling junction on a clean Cu(111) surface has been characterized by vibrational density of states calculations and inelastic electron tunneling spectroscopy technique. We demonstrate that the achieved spectrum consists not ...