相关论文: PAC study of the static and dynamic aspects of met…
Endohedral fullerenes, or endofullerenes, are chemical systems of fullerene cages encapsulating single atoms or small molecules. These species provide an interesting challenge of Potential Energy Surface (PES) determination as examples of…
Perturbed angular correlation (PAC) measurements using the In-111 probe were carried out on FeGa3 as part of a broader investigation of indium site occupation and cadmium diffusion in intermetallic compounds. One PAC signal was observed…
We report the observation of quantized translational and rotational motion of molecular hydrogen inside the cages of C60. Narrow infrared absorption lines at the temperature of 6K correspond to vibrational excitations in combination with…
The present work is a generalisation of the dynamical screening factor presented in [1] to consider an atom located at an arbitrary position within the fullerene. A more elaborated investigation into the case where the atom is located at…
Using the method of perturbed angular correlation of gamma rays, diffusional jump-frequencies of probe atoms can be measured through relaxation of the nuclear quadrupole interaction. This was first shown in 2004 for jumps of tracer atoms…
Pd is one of the metals suitable for inducing low-temperature crystallization in Ge. However, it is not clear how residual Pd atoms are integrated into the Ge lattice. Therefore, time-differential perturbed angular correlations (TDPAC)…
We have studied the energy dependence of several first scattering phases with multi-atomic object. As concrete examples representing the general trends endohedrals Neon inside C60 and Argon inside C60 are considered. It appeared that the…
The quasi-hexagonal phase of the two-dimensional fullerene network (qHPC$_{60}$), recently synthesized, has emerged as a stable carbon-based material with distinct structural and electronic features. In this work, we employed density…
The models of endofullerenes C60 and C82 with silver atom or diatomic silver are calculated with ab initio SCF Hartree-Fock methods including the full geometry optimization. Ag@C60 is a bound system with positive binding energy while…
We present a comprehensive study of the electronic transitions in neutral cadmium (Cd I) with a focus on forbidden transitions, motivated by recent advances in laser technology and the growing relevance of cadmium in quantum gas research,…
Photoionization cross sections, photoelectron angular-asymmetry parameters and photoionization time delays for $A$@C$_{60}$ endohedral atoms are studied with account for both the individual and combined effects of dipole static polarization…
Dynamically rich nature of the high-order harmonic generation process lends itself to a variety of ways to increase photon yield and extend the harmonic cut-off frequency. We show here that high-harmonic generation from an atom confined…
Methods for creating endofullerenes have been steadily improving since their discovery, allowing for new types of endofullerenes to be created in larger numbers. When a molecule is trapped in a fullerene, the fullerene creates a harmonic…
Investigations of clathrate structures have gained a new impetus with the recent discovery of room-temperature superconductivity in metal hydrides. Here we report the finding, through density functional theory calculations, of a clathrate…
The structure of even-even $^{108-116}$Cd isotopes is investigated based on the self-consistent mean-field approach. By mapping the quadrupole-$(\beta,\gamma)$ deformation energy surface, obtained from the constrained self-consistent…
Phase transition in fullerenes C60 and C240 are investigated by means of constant-temperature molecular dynamics simulations. In the phase transition region, the assembly (and fragmentation) of the C60 cage from (and to) the gaseous state…
The quadrupole coupling constant $C_{\text{Q}}$ and the asymmetry parameter $\eta$ of the aluminium nuclei in two polymorphs of the complex aluminium hydride CsAlH4 are determined from both $^{27}$Al MAS NMR spectra and $^{27}$Al NMR…
In this paper we investigate the effect of Cd doping at ultra-low concentrations in SnO$_2$ both experimentally, by measuring the temperature dependence of the electric quadrupole hyperfine interactions with time-differential perturbed…
Closely packed quasi-hexagonal and quasi-tetragonal crystalline phase of C$_{60}$ molecules (named qHPC$_{60}$) was recently synthesized. Here, we used DFT simulations to investigate the electronic, optical, and mechanical properties of…
We present an ab initio study of the relaxations introduced in TiO2 when a Cd impurity substitutes a Ti atom and the experimental test of this calculation by a perturbed-angular-correlation (PAC) measurement of the orientation of the…