Oscillations in the Photoionization Cross Section of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>60</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Xu, Yuanxin; Tan, Manqing; Becker, Uwe

doi:10.1103/physrevlett.76.3538

Cited by 182 publications

(156 citation statements)

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“…The crucial point for understanding of this phenomenon is the importance of the spherical structure of fullerene molecules. According to the spherical shell model [7], the variations of the photoionization cross sections are due to the formation of the spherical standing waves of the final state elec- -------). The experimental data of ref.…”

Section: Resultsmentioning

confidence: 99%

“…Their interpretation was basically interpreted within a standing wave model of the photoelectron wave in a box like potential [7] being extended to a jellium like potential in a subsequent experimental and theoretical study [8]. It is the spherical like structure of the C60 molecule which gives rise to shell like distribution of the delocalized carbon valence electrons.…”

Section: Introduktionmentioning

confidence: 99%

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Partial photoionization cross sections of C60 and C70: A gas versus adsorbed phase comparison

et al. 2010

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We have performed high resolution measurements of the photoelectrons emitted from the valence shell of C70, in the gas and adsorbed phase on a metal surface, in order to derive branching ratios and the partial photoionization cross sections of the two highest occupied molecular orbitals, HOMO and HOMO-1. The comparison between the two phases and the adsorbed phase shows an interesting and unexpected difference that can be attributed to a small orbital shift in solid C70. Density Functional Theory calculations within the Local Density Approximation (LDA) show good agreement for both data sets and give a plausible explanation for the observed difference. IntroduktionThe discovery of the family of carbon molecules dubbed the 'fullerenes' [1] and the breakthrough in their synthesis [2] have stimulated an extensive research activity in this field. The best known among the fullerenes is the C60 molecule, which consists of 60 carbon atoms arranged on a nearly spherical shell with the highest possible symmetry, point group Ih. Recently, we have studied some of its particularly interesting properties by photoelectron spectroscopy [3]. Our results revealed strong oscillations in the partial photoionization cross sections of the two highest occupied molecular orbitals, HOMO and HOMO-1, reflecting the molecular geometry and symmetry of the electronic charge distribution.These oscillations, which were for the first time discovered in solid C60 and interpreted as a solid state effect [4,5], were later also observed for free C60 molecules [6]. Their interpretation was basically interpreted within a standing wave model of the photoelectron wave in a box like potential [7] being extended to a jellium like potential in a subsequent experimental and theoretical study [8]. It is the spherical like structure of the C60 molecule which gives rise to shell like distribution of the delocalized carbon valence electrons. However, one may look to the problem also from the view point of symmetry. The valence hole states HOMO and HOMO-1 have different symmetry gerade (g) and ungerade (u), a situation which may be compared to homonuclear diatomic molecules. Here the g and u states show also pronounced oscillations in their partial photoionization cross sections and even more pronounced oscillations in their photoelectron diffraction intensity behavior in the molecular frame. These oscillations which were predicted more than forty years ago by Cohen and Fano [9] have been experimentally corroborated since the last ten years only [10,11]. Regarding photoionization this was even more recently [12]. The showcase example exhib-

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Section: Resultsmentioning

confidence: 99%

Section: Introduktionmentioning

confidence: 99%

Partial photoionization cross sections of C60 and C70: A gas versus adsorbed phase comparison

et al. 2010

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“…A wide variety of physical situations are manifested in nature that relates to spatially confined systems such as atoms or molecules trapped in zeolite sieves [2], fullerenes [3], plasma environment [4], solvent environment [5], under high pressure in the walls of nuclear reactors [6], quantum dot or artificial atom [7], molecular containers, storage of fuel cells [8,9], matter under high pressure in Zovian planets [10] etc. Along with the experimental and technological development, theoretical research plays a fundamental role for designating appropriate models in order to explore and predict the behavioral changes of a confined system.…”

Section: Introductionmentioning

confidence: 99%

Nonrelativistic structure calculations of two-electron ions in a strongly coupled plasma environment

Bhattacharyya¹,

Saha

Mukherjee³

2015

Phys. Rev. A

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In this work, the controversy between the interpretations of recent measurements on dense aluminum plasma created with Linac coherent light sources (LCLS) X-ray free electron laser (FEL) and Orion laser has been addressed. In both kind of experiments, helium-like and hydrogen-like spectral lines are used for plasma diagnostics . However, there exist no precise theoretical calculations for He-like ions within dense plasma environment. The strong need for an accurate theoretical estimates for spectral properties of He-like ions in strongly coupled plasma environment leads us to perform ab initio calculations in the framework of Rayleigh-Ritz variation principle in Hylleraas coordinates where ion-sphere potential is used. An approach to resolve the long-drawn problem of numerical instability for evaluating two-electron integrals with extended basis inside a finite domain is presented here. The present values of electron densities corresponding to disappearance of different spectral lines obtained within the framework of ion-sphere potential show excellent agreement with Orion laser experiments in Al plasma and with recent theories. Moreover, this method is extended to predict the critical plasma densities at which the spectral lines of H-like and He-like carbon and argon ions disappear. Incidental degeneracy and level-crossing phenomena are being reported for the first time for two-electron ions embedded in strongly coupled plasma. Thermodynamic pressure experienced by the ions in their respective ground states inside the ion-spheres are also reported.

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“…While weak EX-AFS oscillations in absorption cross sections due to diffraction are nowadays a standard tool for local structure determination in solid state, surface science and biological studies, comparable studies in photoelectron emission in the gas phase are just in their infancy. In fact up to now only two cases have been thoroughly explored: the diatomic homonuclear case, especially N 2 4,11,61,64,69,74,75,77 , after the Cohen-Fano prediction 82 , and the HOMO/HOMO-1 oscillations in C 60 and related systems [86][87][88][89][90][91][92][93][94] . It is becoming clear, however, that such interference/diffraction patterns are an ubiquitous phenomenon, although more complex in nonsymmetrical molecules and further complicated in the valence shell by mixing of different atomic orbitals (i.e.…”

Section: Introductionmentioning

confidence: 99%

Vibrational branching ratios in the photoelectron spectra of N2 and CO: interference and diffraction effects

Plésiat

Decleva

Martín

2012

Phys. Chem. Chem. Phys.

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Esta es la versión de autor del artículo publicado en: This is an author produced version of a paper published in: We present a detailed account of existing theoretical methods specially designed to provide vibrationally resolved photoionization cross sections of simple molecules within the Born-Oppenheimer approximation, with emphasis on newly developed methods based on density functional theory. The performance of these methods is shown for the case of N 2 and CO photoionization. Particular attention is paid to the region of high photon energies, where the electron wavelength is comparable to the bond length and, therefore, two-center interferences and diffraction are expected to occur. As shown in a recent work [Canton et al., Proc. Natl. Acad. Sci., 2011, 108, 73027306], the main experimental difficulty, which is to extract the relatively small diffraction features from the rapidly decreasing cross section, can be easily overcome by determining ratios of vibrationally resolved photoelectron spectra and existing theoretical calculations. From these ratios, one can thus get direct information about the molecular geometry. In this work, results obtained in a wide range of photon energies and for many different molecular orbitals of N 2 and CO are discussed and compared with the available experimental measurements. From this comparison, limitations and further possible improvements of the existing theoretical methods are discussed. The new results presented in the manuscript confirm that the conclusions reported in the above reference are of general validity.

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Oscillations in the Photoionization Cross Section ofC60

Cited by 182 publications

References 15 publications

Partial photoionization cross sections of C60 and C70: A gas versus adsorbed phase comparison

Partial photoionization cross sections of C60 and C70: A gas versus adsorbed phase comparison

Nonrelativistic structure calculations of two-electron ions in a strongly coupled plasma environment

Vibrational branching ratios in the photoelectron spectra of N2 and CO: interference and diffraction effects

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