Abstract
A theoretical study of photoionization from the outermost orbitals of Be, Mg and Ca atoms endohedrally confined in C60 is reported. The fullerene ion core, comprised of sixty C 4+, is smudged into a continuous jellium charge distribution, while the delocalized cloud of carbon valence electrons plus the encaged atom are treated in the time-dependent local density approximation (TDLDA). Systematic evolution of the mixing of outer atomic level with states of the C60 valence band is found along the sequence. This is found to influence the plasmonic enhancement of atomic photoionization at low energies and the geometry-revealing confinement oscillations at high energies in significantly different ways: (a) the extent of enhancement is mainly determined by the strength of atomic ionization, giving the strongest enhancement for Be even though Ca suffers the largest mixing. But (b) strongest collateral oscillations are uncovered for Ca, since, relative to Be and Mg, the mixing causes the highest photoelectron production at confining boundaries of Ca. The study paints the first comparative picture of the atomic valence photospectra for alkaline earth metallofullerenes in a dynamical many-electron framework.
| Original language | English |
|---|---|
| Article number | 189 |
| Journal | European Physical Journal D |
| Volume | 66 |
| Issue number | 7 |
| DOIs | |
| Publication status | Published - 1 Jul 2012 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Valence photoionization of small alkaline earth atoms endohedrally confined in C 60 . / Javani, M. H.; McCreary, M. R.; Patel, A. B.; Madjet, Mohamed; Chakraborty, H. S.; Manson, S. T.
In: European Physical Journal D, Vol. 66, No. 7, 189, 01.07.2012.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Valence photoionization of small alkaline earth atoms endohedrally confined in C 60
AU - Javani, M. H.
AU - McCreary, M. R.
AU - Patel, A. B.
AU - Madjet, Mohamed
AU - Chakraborty, H. S.
AU - Manson, S. T.
PY - 2012/7/1
Y1 - 2012/7/1
N2 - A theoretical study of photoionization from the outermost orbitals of Be, Mg and Ca atoms endohedrally confined in C60 is reported. The fullerene ion core, comprised of sixty C 4+, is smudged into a continuous jellium charge distribution, while the delocalized cloud of carbon valence electrons plus the encaged atom are treated in the time-dependent local density approximation (TDLDA). Systematic evolution of the mixing of outer atomic level with states of the C60 valence band is found along the sequence. This is found to influence the plasmonic enhancement of atomic photoionization at low energies and the geometry-revealing confinement oscillations at high energies in significantly different ways: (a) the extent of enhancement is mainly determined by the strength of atomic ionization, giving the strongest enhancement for Be even though Ca suffers the largest mixing. But (b) strongest collateral oscillations are uncovered for Ca, since, relative to Be and Mg, the mixing causes the highest photoelectron production at confining boundaries of Ca. The study paints the first comparative picture of the atomic valence photospectra for alkaline earth metallofullerenes in a dynamical many-electron framework.
AB - A theoretical study of photoionization from the outermost orbitals of Be, Mg and Ca atoms endohedrally confined in C60 is reported. The fullerene ion core, comprised of sixty C 4+, is smudged into a continuous jellium charge distribution, while the delocalized cloud of carbon valence electrons plus the encaged atom are treated in the time-dependent local density approximation (TDLDA). Systematic evolution of the mixing of outer atomic level with states of the C60 valence band is found along the sequence. This is found to influence the plasmonic enhancement of atomic photoionization at low energies and the geometry-revealing confinement oscillations at high energies in significantly different ways: (a) the extent of enhancement is mainly determined by the strength of atomic ionization, giving the strongest enhancement for Be even though Ca suffers the largest mixing. But (b) strongest collateral oscillations are uncovered for Ca, since, relative to Be and Mg, the mixing causes the highest photoelectron production at confining boundaries of Ca. The study paints the first comparative picture of the atomic valence photospectra for alkaline earth metallofullerenes in a dynamical many-electron framework.
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U2 - 10.1140/epjd/e2012-30081-9
DO - 10.1140/epjd/e2012-30081-9
M3 - Article
VL - 66
JO - European Physical Journal D
JF - European Physical Journal D
SN - 1434-6060
IS - 7
M1 - 189
ER -