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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Book ChapterDOI
Photoionization of Atoms Encaged in Spherical Fullerenes
TL;DR: Two semi-empirical models for the photoionization of atoms A encaged in spherical single-walled fullerenes, both neutral C n (n = 60, 240 and 540) and charged C 60 ± | z |, as well as in multiwalled Fullerene onions, C 60@C 240 and C 60 @C 240 @C 540 are detailed in this paper.
Journal ArticleDOI
Relativistic random phase approximation applied to atoms of the He isoelectronic sequence
W. R. Johnson,Chi Lin +1 more
TL;DR: In this paper, a relativistic version of the random phase approximation (RPA) is used to study allowed and forbidden radiative transitions in atoms, and the theory is applied to the He isoelectronic sequence to test its utility.
Journal ArticleDOI
A study of the electron structure of endohedrally confined atoms using a model potential
E. M. Nascimento,Frederico V. Prudente,Marcilio N. Guimarães,Marcilio N. Guimarães,A M Maniero +4 more
TL;DR: In this article, a model potential for modeling the environment of atoms and molecules inside fullerenes is proposed taking into consideration that the electrons of the guest atom or molecule are affected by an attractive short-range Gaussian shell to simulate the Cn cage.
Journal ArticleDOI
Giant enhancement in low energy photoemission of ar confined in C60.
TL;DR: Considering an Ar atom endohedrally sequestered in C60, a phenomenal increase in the photoionization cross section of the confined atom through the dominant outer 3p channel is predicted.
Journal ArticleDOI
Correlation confinement resonances in photoionization of endohedral atoms : Xe@C60
V. K. Dolmatov,Steven T. Manson +1 more
TL;DR: In this paper, a new type of confinement resonance, termed a correlation confinement resonance occurring in the photoionization of an atom A encapsulated inside the hollow cage of C60, A@C60, is found and interpreted.