Journal ArticleDOI
Photoionization of atomic krypton confined in the fullerene C60
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In this article, the combined effects of interchannel coupling, relativistic interactions and endohedral confinement on the photoionization of atomic Kr are studied, and the confinement of the Kr atom placed at the centre of the C60 cage is modelled by placing the atom inside an annular spherical potential.Abstract:
The combined effects of interchannel coupling, relativistic interactions and endohedral confinement on the photoionization of atomic Kr are studied. The confinement of the Kr atom placed at the centre of the C60 cage is modelled by placing the atom inside an annular spherical potential. Cross sections for the photoionization and angular distribution of photoelectrons from the 4p, 4s, 3d and 3p subshells are reported within the framework of the relativistic-random-phase approximation.read more
Citations
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Journal ArticleDOI
Confinement induced binding of noble gas atoms.
TL;DR: Electron density analysis shows that the He-He interaction in He2@B16N16 is of closed-shell type whereas for the same in He 2@B12N12 there may have some degree of covalent character, and confinement causes some type of orbital interaction between two He atoms, which akins to some degree.
Journal Article
On the possibility of considering the fullerene shell C60 as a conducting sphere
TL;DR: In this paper, the dynamical and static dipole polarizabilities of the C 60 molecule have been calculated on the basis of the experimental data on the cross section of the fullerene photoabsorption.
Journal ArticleDOI
Electronic structure and dynamics of confined atoms
TL;DR: In this paper, a review of investigations of the electronic structure and dynamics of atoms encaged in a single molecule is presented, where the major effects of confinement on the dynamical properties, e.g., confinement resonances, hybridization, Wigner time delay, are delineated.
Journal ArticleDOI
Study of resonances in the photoionization of Ar@C 60 and C 60
J. Jose,R. R. Lucchese +1 more
TL;DR: In this article, the static exchange method is applied to investigate photoionization of a confined system, Ar@C60, which explicitly includes the position of each carbon atom in the C60, a considerable improvement over methods to address the structure and photo dynamics of a constrained system where the carbon shell is modelled by a spherically symmetric model potential.
Journal ArticleDOI
Photoionization phase shift and Wigner time delay of endohedrally confined atoms using transient phase methods
TL;DR: In this article, two transient phase methods have been used to directly compute the photoionization phase shift and Wigner time delay of confined atoms (A@C60) in the single-active electron (SAE) approximation.
References
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Journal ArticleDOI
Confinement Resonances in Photoionization of Xe@C+60
A. L. D. Kilcoyne,Alex Aguilar,Alfred Müller,Stefan Schippers,C. Cisneros,G. Alna'Washi,N. B. Aryal,K. K. Baral,D. A. Esteves,C. M. Thomas,R. A. Phaneuf +10 more
TL;DR: In this article, the authors presented experimental evidence for confinement resonances associated with photoabsorption by a Xe atom in a C60 cage, where the giant 4D resonance in photoionization of Xe is predicted to be redistributed into four components due to multipath interference of photoelectron waves reflected by the cage.
Journal ArticleDOI
Relativistic Random-Phase Approximation
TL;DR: The relativistic random phase approximation (RRPA) as discussed by the authors was developed from linearized time-dependent Hartree-Fock theory and applied to determine excitation energies and oscillator strengths along the He, Be, Mg, Zn and Ne isoelectronic sequences.
Journal ArticleDOI
Effect of confinement on chemical reaction equilibria: The reactions 2NO⇔(NO)2 and N2+3H2⇔2NH3 in carbon micropores
TL;DR: In this paper, the authors applied the RMC technique to both a single bulk phase and also to a two-phase system, composed of the bulk gas and a slit-shaped pore, with pore parameters chosen to model activated carbon fibers.
Journal ArticleDOI
On the nature and origin of confinement resonances
TL;DR: In this article, the authors exploit the flexibility of the spherical model-potential method to explore the properties of confinement resonances and demonstrate significant sensitivity of near-threshold confinement resonance to the size and thickness of the shell, and demonstrate modulations and 'beats' in the intensities of the resonances.
Journal ArticleDOI
Room temperature electrical detection of spin coherence in C60.
Wolfgang Harneit,Christoph Boehme,S. Schaefer,K. Huebener,Konstantinos Fostiropoulos,Klaus Lips +5 more
TL;DR: Pulsed electrically detected magnetic resonance experiments on vertical photocurrents through Al/C(60)/ZnO samples showed that an electron spin Rabi oscillation is reflected by transient current changes.