相关论文: Vibrational States of the Hydrogen Isotopes on Pd(…
We present a combination of theoretical calculations and experiments for the low-lying vibrational excitations of H and D atoms adsorbed on the Pt(111) surface. The vibrational band states are calculated based on the full three-dimensional…
Hydrogen and deuterium chemisorption on a single layer of graphene has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of these point defects were analyzed in the range from 200 to 1500 K, by…
The fundamental ground tone vibration of H2, HD, and D2 is determined to an accuracy of 2 x 10^-4 cm^-1 from Doppler-free laser spectroscopy in the collisionless environment of a molecular beam. This rotationless vibrational splitting is…
We determine the ground-state structure of a double vacancy in a hydrogen monolayer on the Pd(111) surface. We represent the double vacancy as a triple vacancy containing one additional hydrogen atom. The potential-energy surface for a…
In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions, we apply quantitative measures of dynamic heterogeneity that…
A new potential energy surface for the electronic ground state of the simplest triatomic anion H3- is determined for a large number of geometries. Its accuracy is improved at short and large distances compared to previous studies. The…
It is observed that low-lying transitions of an interstitial hydrogen adatom on a metallic lattice correspond classically to dipoles oscillating at frequencies where band electrons typically have a low electromagnetic absorption. Such…
It has been discovered that kinetics of structural changes in Pd and Pd-alloys under the influence of dissolved hydrogen seems to be non-trivial. As a rule, structural changes in these systems include correlation changes of co-existing…
We show that a vibrational interpretation and good U(5) symmetry are maintained for the majority of low-lying normal states in $^{110,112,114,116}$Cd isotopes, consistent with the empirical data. The observed deviations from this paradigm…
The low energy scattering of heavy positively charged particles on hydrogen atoms (H) are investigated by solving the Faddeev equations in configuration space. A resonant value of the pH scattering length, $a=750\pm 5$ a.u., in the pp…
Understanding the vibrational and thermal properties of amorphous solids is one of the most discussed and long-standing issues in condensed matter physics. Recent works have made significant steps towards understanding harmonic vibrational…
By performing constant-pressure variable-cell ab initio molecular dynamics simulations we find a quadrupolar orthorhombic structure, of $Pca2_1$ symmetry, for the broken symmetry phase (phase II) of solid H2 at T=0 and P =110 - 150 GPa. We…
We report a direct measurement of the 0-1 R(0) vibrational transition frequency in ground-state hydrogen deuteride (HD) using infrared-ultraviolet double resonance spectroscopy in a molecular beam. Ground-state molecules are vibrationally…
In the fcc lattice of Pd, hydrogen occupies octahedral interstitial positions with cubic symmetry. One could therefore expect that in dilute solid H solutions in Pd the fundamental band of optical H vibrations should be reduced to a narrow…
We discuss the geometric phases and flux densities for the metastable states of hydrogen with principal quantum number n=2 being subjected to adiabatically varying external electric and magnetic fields. Convenient representations of the…
We have performed an approximate ab initio calculation of vibrational properties of hydrogenated amorphous silicon (a-Si:H) using a molecular dynamics method. A 216 atom model for pure amorphous silicon (a-Si) has been employed as a…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
We investigate the scattering of hydrogen isotopes at the W(110) surface using both classical and quantum dynamics approaches to elucidate the role of quantum effects in this system. To characterize the scattering process we focus on key…
Anharmonic decay rates are calculated for a realistic atomic model of amorphous silicon. The results show that the vibrational states decay on picosecond timescales and follow the two-mode density of states, similar to crystalline silicon,…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…