A density functional theory based comparative study of hybrid photoemissions from Cl@C60, Br@C60 and I@C60

Shields, Dakota; De, Ruma; Ali, Esam; Madjet, Mohamed; Manson, Steven T.; Chakraborty, Himadri

doi:10.1140/epjd/e2020-10140-6

Cited by 4 publications

(10 citation statements)

References 48 publications

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“…Comparing all the hybrid level results with the 2p cross sections of free F and F − , which practically overlap with each other, and with 2p of empty C 60 indicates plasmon driven enhancements and structures at lower photon energies [14,17,18,38]. In the framework of interchannel coupling (IC) due to Fano [39], the correlation-modified matrix element of the photoionization of X±C 60 can be written perturbatively as [17,24,25],…”

Section: Low Energy Spectramentioning

confidence: 75%

“…Therefore, a knowledge repository of endofullerenes with various stable and metastable electronic structures accessed by photoionizating the atom-fullerene hybrid levels can have cross-topical relevance as well. It was found in our previous studies [24,25] that the photoionization properties of the configurations of Cl − @C 60 + , Br − @C 60 + and I − @C 60 + were not sensitive to the particular C 60 level where the hole is located. This is because, as shown in Fig.…”

Section: Introductionmentioning

confidence: 76%

“…Within this framework, we also selectively omit either F (F − ) or C 60 (C 60 + ) to obtain the corresponding empty C 60 (C 60 + ) and free F (F − ) results. Parametric optimization of LB functional followed the scheme utilized in the previous work [25] to reproduce the values of the ionization potential and the electron affinity of F from the NIST database within 20%.…”

Section: Theoretical Model In Briefmentioning

confidence: 99%

“…Computations of nonlinear optical response were done on endofullerene dimers where F@C 60 is used as one monomer [23]. Very recently, we performed theoretical photoionization studies of isolated halogen endofullerenes Cl@C 60 [24], Br@C 60 and I@C 60 [25]. A halogen atom with an outer-shell electron vacancy (hole) can be reactive and can readily capture an electron from C 60 to acquire a stable configuration.…”

Section: Introductionmentioning

confidence: 99%

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Electron vacancy-level dependent hybrid photoionization of the F⁻@ C60+ molecule: a novel effect

Ali¹,

Taylor²,

Dennis³

et al. 2022

J. Phys. B: At. Mol. Opt. Phys.

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Our previous studies [J. Phys. B 53, 125101 (2020); Euro. Phys. J. D 74, 191 (2020)] have predicted that the atom-fullerene hybrid photoionization properties for X = Cl, Br and I endohedrally conﬁned in C60 are diﬀerent before and after an electron transfers from C60 to the halogen. It was further found as a rule that the ionization dynamics is insensitive to the C60level the electron originates from to produce X−@C60+ . In the current study, we report an exception to this rule in F@C60. It is found that when the electron vacancy is situated in the C60level that participates in the hybridization in F−@C60+, the mixing becomes dramatically large leading to strong modiﬁcations in the photoionization of the hybrid levels. This novel eﬀect is fundamentally based on a level-crossing phenomenon driven by the electron transfer in F@C60. But when the vacancy is at any other pure level of C60, the level-invariance is retained showing weak hybridization. Even though this case of F@C60 is an exception in the halogen@C60 series, the phenomenon can be more general and can occur with compounds of other atoms caged in a variety of fullerenes. Possible experimental studies are suggested to benchmark the present results.

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Section: Low Energy Spectramentioning

confidence: 75%

Section: Introductionmentioning

confidence: 76%

Section: Theoretical Model In Briefmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Electron vacancy-level dependent hybrid photoionization of the F⁻@ C60+ molecule: a novel effect

Ali¹,

Taylor²,

Dennis³

et al. 2022

J. Phys. B: At. Mol. Opt. Phys.

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“…However, these studies cover only close-shell confined atoms. On the other hand, consideration of open-shell atomic endofullerenes to access their ICD properties arouses particular interest given their recent photoresponse studies [25,26]. In general, due to the existence of unpaired electrons, there are attractive fundamental interests in such systems.…”

Section: Introductionmentioning

confidence: 99%

Density functional study of the variants of inter-Coulombic decay resonances in the photoionization of Cl@C60

De,

Ali,

Manson

et al. 2021

Preprint

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Inter-Coulombic decay (ICD) resonances in the photoionization of Cl@C 60 endofullerene molecule are calculated using a perturbative density functional theory (DFT) method. This is the first ICD study of an open shell atom in a fullerene cage. Three classes of resonances are probed: (i) Cl inner vacancies decaying through C 60 outer continua, (ii) C 60 inner vacancies decaying through Cl outer continua, and (iii) inner vacancies of either system decaying through the continua of Cl-C 60 hybrid levels, the hybrid Auger-ICD resonances. Comparisons with Ar@C 60 results reveal that the properties of hybrid Auger-ICD resonances are affected by the extent of level hybridization.

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Density functional study of the variants of inter-Coulombic decay resonances in the photoionization of Cl@C₆₀

De¹,

Ali²,

Manson³

et al. 2021

Phys. Scr.

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A density functional theory based comparative study of hybrid photoemissions from Cl@C60, Br@C60 and I@C60

Cited by 4 publications

References 48 publications

Electron vacancy-level dependent hybrid photoionization of the F⁻@ C60+ molecule: a novel effect

Electron vacancy-level dependent hybrid photoionization of the F⁻@ C60+ molecule: a novel effect

Density functional study of the variants of inter-Coulombic decay resonances in the photoionization of Cl@C60

Density functional study of the variants of inter-Coulombic decay resonances in the photoionization of Cl@C₆₀

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A density functional theory based comparative study of hybrid photoemissions from Cl@C60, Br@C60 and I@C60

Cited by 4 publications

References 48 publications

Electron vacancy-level dependent hybrid photoionization of the F−@ C60+ molecule: a novel effect

Electron vacancy-level dependent hybrid photoionization of the F−@ C60+ molecule: a novel effect

Density functional study of the variants of inter-Coulombic decay resonances in the photoionization of Cl@C60

Density functional study of the variants of inter-Coulombic decay resonances in the photoionization of Cl@C60

Contact Info

Product

Resources

About

Electron vacancy-level dependent hybrid photoionization of the F⁻@ C60+ molecule: a novel effect

Electron vacancy-level dependent hybrid photoionization of the F⁻@ C60+ molecule: a novel effect

Density functional study of the variants of inter-Coulombic decay resonances in the photoionization of Cl@C₆₀