Hybridization-related correction to the jellium model for fullerenes

Verkhovtsev, Alexey V.; Polozkov, R. G.; Ivanov, V. K.; Korol, Andrey V.; Solov’yov, Andrey V.

doi:10.1088/0953-4075/45/21/215101

Cited by 23 publications

(31 citation statements)

References 37 publications

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“…To calculate the density distribution, we have adopted the procedure, utilized previously in Ref. [46]. Briefly, the electron density ρ(r) created by the delocalized electrons of each system, was extracted from the Gaussian output .chk file with the help of the Multiwfn software, ver.…”

Section: Resultsmentioning

confidence: 99%

Photoionization of multishell fullerenes studied by ab initio and model approaches*

2016

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Photoionization of multishell fullerenes studied by ab initio and model approaches [Eur. Phys. J. D 70 (2016) Photoionization of two buckyonions, C60@C240 and C20@C60, is investigated by means of timedependent density-functional theory (TDDFT). The TDDFT-based photoabsorption spectrum of C60@C240, calculated in a broad photon energy range, resembles the sum of spectra of the two isolated fullerenes, thus illustrating the absence of strong plasmonic coupling between the fullerenes which was proposed earlier. The calculated spectrum of the smaller buckyonion, C20@C60, differs significantly from the sum of the cross sections of the individual fullerenes because of strong geometrical distortion of the system. The contribution of collective electron excitations arising in individual fullerenes is evaluated by means of plasmon resonance approximation (PRA). An extension of the PRA formalism is presented, which allows for the study of collective electron excitations in multishell fullerenes under photon impact. An advanced analysis of photoionization of buckyonions, performed using modern computational and analytical approaches, provides valuable information on the response of complex molecular systems to the external electromagnetic field. I. INTRODUCTIONFormation and dynamics of electron excitations in fullerenes, their derivatives and other carbon-based nanoscale systems like polycyclic aromatic hydrocarbons (PAHs) have been widely studied, both experimentally and theoretically, during the past decades [1][2][3][4][5][6]. A particular attention has been paid to ionization of a C 60 fullerene under the photon, electron, and ion impact [7][8][9][10][11][12][13][14]. Because of their high symmetry and stability, these molecules have been of significant fundamental interest aimed at better understanding the photon-and chargedparticle-induced processes in complex many-particle systems. The understanding of the mechanisms of electron emission from nanoscale systems exposed to ionizing radiation is a key issue in a wide range of physical and chemical processes [15,16].Although the structure and dynamics of pristine fullerenes have been widely explored, much less attention has been paid to more complex systems, namely multishell fullerenes or buckyonions -concentric carbon nanostructures composed of several nested molecules [17,18]. Unlike fullerenes and carbon nanotubes, the properties of carbon buckyonions are still not well understood. Accurate theoretical studies of the structure and dynamical properties of these systems are also rather limited because of the large number of constituent atoms and related high computational costs.Several papers have been devoted to the study of the * verkhovtsev@iff.csic.es; On leave from A.F.

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Section: Resultsmentioning

confidence: 99%

Photoionization of multishell fullerenes studied by ab initio and model approaches*

2016

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“…It was shown that the correction used improves significantly the electron density distribution as compared to the standard jellium model and the one with an additional square-well pseudopotential. Like the other previously used corrections, it does not allow one to obtain a quantitative agreement with an ab initio calculation for the single-electron energy spectrum but reproduces the sequence of energy levels corresponding to the one following from the more precise quantum-chemical calculation [45]. Using this correction to the jellium model we calculated the dynamic response of fullerenes in the photoionization process.…”

Section: Resultsmentioning

confidence: 99%

“…Besides, this simple approach cannot describe properly the valence electron density distribution (see the solid red line in the left panel of figure 4) what is critical for the calculation of dynamical polarizability. In the recent work [45], the structured pseudopotential correction ∆U , originated from the comparison of an accurate ab initio calculation with the jellium-based one, was proposed:…”

Section: Application Of the Jellium Model To Fullerenesmentioning

confidence: 99%

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New applications of the jellium model for the study of atomic clusters

Polozkov¹,

Ivanov²,

Verkhovtsev³

et al. 2013

J. Phys.: Conf. Ser.

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Abstract. Application of the jellium model for investigation of the electronic structure and photoionization of metal clusters and fullerenes is discussed. The valence electrons are considered either within the Hartree-Fock and the local density approximations. The random phase approximation is utilized to account for the many-electron correlations in the response of a system to an external field. It is shown that the photodetachment cross section and photoelectron angular distribution in metal cluster anions are described reasonably well within the jellium model. Its application to fullerenes requires the use of corrections for a better description of the ground state electron density.

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“…Here we use the approach that is widely used for spherically symmetric fullerenes (see for example [24]). Namely, we replace the electric charge of nanowire skeleton by the uniform distribution of the positive charge (distribution having the cylinder-like form) in the field of which the valence electrons move.…”

Section: Wave Equationmentioning

confidence: 99%

Electronic quantum confinement in cylindrical potential well

Baltenkov

Msezane

2016

Eur. Phys. J. D

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Abstract. The effects of quantum confinement on the momentum distribution of electrons confined within a cylindrical potential well have been analyzed. The motivation is to understand specific features of the momentum distribution of electrons when the electron behavior is completely controlled by the parameters of a non-isotropic potential cavity. It is shown that studying the solutions of the wave equation for an electron confined in a cylindrical potential well offers the possibility to analyze the confinement behavior of an electron executing one-or twodimensional motion in the three-dimensional space within the framework of the same mathematical model. Some low-lying electronic states with different symmetries have been considered and the corresponding wave functions have been calculated; the behavior of their nodes and their peak positions with respect to the parameters of the cylindrical well has been analyzed. Additionally, the momentum distributions of electrons in these states have been calculated. The limiting cases of the ratio of the cylinder length H and its radius R 0 have been considered; when the cylinder length H significantly exceeds its radius R 0 and when the cylinder radius is much greater than its length. The cylindrical quantum confinement effects on the momentum distribution of electrons in these potential wells have been analyzed. The possible application of the results obtained here for the description of the general features in the behavior of electrons in nanowires with metallic type of conductivity (or nanotubes) and ultrathin epitaxial films (or graphene sheets) are discussed. Possible experiments are suggested where the quantum confinement can be manifested.

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Hybridization-related correction to the jellium model for fullerenes

Cited by 23 publications

References 37 publications

Photoionization of multishell fullerenes studied by ab initio and model approaches*

Photoionization of multishell fullerenes studied by ab initio and model approaches*

New applications of the jellium model for the study of atomic clusters

Electronic quantum confinement in cylindrical potential well

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