相关论文: Substitutional sulfur and its vibrational fingerpr…
This study presents a detailed quantum chemical investigation of the electronic and excited-state properties of syn- and anti-isomers of the borane cluster B18H22 and their sulfur-doped derivatives. Using the PB86/def2-SVP level of theory…
High-resolution infrared studies of laser ablation products from carbon-selenium targets have revealed a new vibrational band at 2057 cm$^{-1}$ that is identified as the vibrational fundamental of the SeC$_3$Se cluster. Because of the rich…
Molybdenum sulfide clusters, [Mo3S4]4+ and [Mo3S13]2-, have emerged as key molecular models for understanding active sites in Mo-S-based catalysts and as promising candidates for energy conversion applications. Despite their importance,…
A fraction of the missing sulfur in dense clouds and circumstellar regions could be in the form of three species not yet de- tected in the interstellar medium: H2S2, HS2, and S2 according to experimental simulations performed under…
We report a comprehensive study of the temperature-dependent structural, magnetic, vibrational, and dielectric properties of Al-substituted M-type hexaferrites SrFe$_{12-x}$Al$_x$O$_{19}$. Neutron powder diffraction and M\"ossbauer…
$^{57}$Fe M\"ossbauer spectroscopy can probe several \emph{local} structural, electronic and magnetic properties of Fe-containing systems. However, to establish a direct relationship between these properties and a system's geometric…
Dilute concentrations of antimony (Sb) incorporation into GaN induce strong band-gap bowing and tunable room-temperature photoluminescence from the UV to the green spectral regions. However, the atomistic details of the incorporation of Sb…
Using density functional molecular dynamics simulations, we analyze the broken chemical order in a GeS$_2$ glass and its impact on the dynamical properties of the glass through the in-depth study of the vibrational eigenvectors. We find…
In this study, the effects of sulfur substitution on the structural, mechanical, electronic, optical, and thermodynamic properties of RbTaO3-xSx have been investigated using the WIEN2k code in the framework of density functional theory…
Sulfur-doped black phosphorus (b-P) has recently emerged as a promising candidate for next-generation electronic and optoelectronic technologies owing to its enhanced environmental stability and tunable electronic properties. In this work,…
In this work, we investigate the nonlinear dynamics of molecules with an octahedral configuration, with particular focus on sulfur hexafluoride SF6. Under the assumption of isotypic nonresonance, we apply the method of equivariant gradient…
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…
We demonstrate that the Dynamic Mode Decomposition technique can effectively reduce the amount of noise in Dispersive Fourier Transform dataset; and allow for finer quantitative analysis of the experimental data. We therefore were able to…
A non-intrusive conformal electromagnetic-based monitoring of elemental sulfur deposition within a natural gas-carrying pipeline is presented. The deposited sulfur behaves as a superstrate layer above a sensing microstrip patch antenna that…
context : Unlike silicon and calcium, sulphur is an alpha-element which does not form dust. Some of the available observations of the evolution of sulphur with metallicity indicate an increased scatter of sulphur to iron ratios at low…
Sulphur is a volatile alpha-element which is not locked into dust grains in the interstellar medium (ISM). Hence, its abundance does not need to be corrected for dust depletion when comparing the ISM to the stellar atmospheres. The…
The detection of vibrational excitations of individual molecules on surfaces by scanning tunneling spectroscopy does not obey strict selection rules but rather propensity rules. The experimental verification of these is challenging because…
Polycrystalline Sb 2 Te 3-x Se x (0.0 < x < 1.0) samples were synthesized by the solid state reaction method. The structural analysis showed that up to the maximal concentration of Se, the samples possess the Rhombohedral crystal symmetry…
We collected a sample of ten hitherto unidentified SPB stars with the aim of describing their pulsational properties and identifying pulsational modes. Photometric time series data from various surveys were collected and analyzed using…
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of silicon - silicene - with B, N, Al or P atoms. The structural, electronic,…