Localization of the valence electron of endohedrally confined hydrogen, lithium and sodium in fullerene cages

Cuestas, Eduardo; Serra, Pablo

doi:10.1142/s0217979216500557

Cited by 8 publications

(7 citation statements)

References 62 publications

(69 reference statements)

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“…The avoided crossing of levels is seen in the 1 P 1 states of He also. Similar results for He@C 60 have been predicted by Mitnik et al using relaxation methods [107] and avoided crossings in the C 80 , and C 180 endohedral species has also been investigated [108].…”

Section: Electronic Energies and Wave Functionssupporting

confidence: 81%

“…It needs to be mentioned that radius of the confinement can also be altered in the study of confined atoms. For instance, variations of the fullerene species such as C 20 , C 70 , C 180 , etc., can be simulated by altering the radius of the confining shell [108]. Dolmatov has considered semi-filled shell atoms (Li, N, P, Cr) in a fullerene cage and looked at a systematic variation of electronic subshell properties as the confinement radius is varied using the spin-polarized Hartree-Fock (SPHF) approximation [109].…”

Section: Electronic Energies and Wave Functionsmentioning

confidence: 99%

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Electronic structure and dynamics of confined atoms

et al. 2021

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Confined atomic systems are of great importance owing a multitude of possible applications in various areas of science and technology. Of particular interest are atoms encaged in the C60 molecule, A@C60, since the near-spherical symmetry of C60 simplifies theoretical studies, and the stability of C60 renders it amenable to experimental examination. A review of investigations of the electronic structure and dynamics of A@C60 is presented in this manuscript focusing on developments in the last decade. Addressed mainly are how the confinement affects electronic structure properties such as ionization potentials, localization of atomic electrons, Shannon entropy, correlation effects, relativistic interactions, and others. In the area of dynamics, photoionization and e-A@C60 scattering are reviewed and summarized, and the major effects of confinement on the dynamical properties, e.g., confinement resonances, hybridization, Wigner time delay, are delineated.

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Section: Electronic Energies and Wave Functionssupporting

confidence: 81%

Section: Electronic Energies and Wave Functionsmentioning

confidence: 99%

Electronic structure and dynamics of confined atoms

et al. 2021

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“…[ 14 ] The characteristics of the energy levels and wave functions of H, Li and Na encapsulated by three different fullerene molecules are examined in ref. [15], in which the interaction between each carbon atom of the fullerene and the surrounding atom is modeled by the Lennard–Jones potential. [ 15 ] The localization of the valence electron on the fullerene shell depends on the distance between the geometric center of the fullerene and the center of the encapsulated atom.…”

Section: Introductionmentioning

confidence: 99%

“…[15], in which the interaction between each carbon atom of the fullerene and the surrounding atom is modeled by the Lennard–Jones potential. [ 15 ] The localization of the valence electron on the fullerene shell depends on the distance between the geometric center of the fullerene and the center of the encapsulated atom. Recently, quantum information of endohedral systems is among the remarkable researches.…”

Section: Introductionmentioning

confidence: 99%

Photoionization Cross Section for H@Cn${\text{H@C}}_{n}$ Implanted in Nonideal Classical Plasmas

Bahar

Martínez‐Flores

2023

Annalen der Physik

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In this study, photoionization cross sections of guest hydrogen atom in endohedral fullerene () modeled by the Woods–Saxon confinement potential implanted in the nonideal classical plasma (NICP) under spherical confinement are reported for the first time in the related literature. The relevant wave equation is solved numerically via the tridiagonal matrix method and then the energy levels, bound and continuum wave functions are interpreted. Plasma effect is examined by considering plasma temperature and density and is evaluated in the photoionization process. Since the plasma modifies the discrete and continuum spectra by changing the potential energy of hydrogen atom, it closely affects the overlapping of the wave functions of ground state and continuum state. This effect has a distinct response on photoionization resonances. Using different values of endohedral confinement parameters, which means regarding different types of fullerenes, detailed analysis of energy levels, bound and continuum wave functions, and photoionization cross sections are provided by evaluating confinement width, depth, smoothing effect and distance from the spherical encompassement center. The photoionization process of implanted in the NICP (nonideal classical plasma) is highly sensitive to both plasma and endohedral confinement. At this sensitivity, Cooper resonance character is like an encoder for fullerene structure.

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“…Hence, making a decorated nanostructure with characteristic behaviors was proposed in the implementation of BP nano ring in the fullerene. Moreover, application of lithium ion (Li + ) in the fullerene structures could induce specific characters for the resulted structure [24][25]. In this study, first principle calculations have been performed for fullerene to investigate adsorptions of diatomic H2, N2 and CO gas molecules on the surface of the Li + @C16B8P8 fullerene like nanostructure ( Fig.…”

Section: Introductionmentioning

confidence: 99%

Adsorptions of Diatomic Gaseous Molecules (H2, N2 and CO) on the Surface of Li+@C16B8P8 Fullerene-Like Nanostructure: Computational Studies

Ariaei

2019

Adv. J. Chem. B

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Density functional theory (DFT) calculations have been performed to investigate the adsorption of hydrogen (H2), nitrogen (N2) and carbon monoxide (CO) diatomic gaseous molecules at the surface of Li + contained C16B8P8 fullerene-like nanostructure (Li + @C16B8P8). The evaluated results from the optimized structures indicated that the adsorption processes could be taken placed for the interacting gas and fullerene systems. Moreover, the electronic properties indicated that the electrical conductivities of Nano Clusters systems are changed after the adsorption processes, in which it could be a signal for detection or sensing of the existence of the gas in the environment. These changes lead to declining the HOMO/LUMO gap of the Fullerene-Like Nano Cage to its original value. As a finding of this work, it could be mentioned that the Li + @C16B8P8 fullerene-like nano cage could be considered as a suitable adsorbent for the CO, N2 and H2 gaseous. It means that the utilized Li + @C16B8P8 Fullerene-Like Nano Cage can detect the existence of gas in the environment.

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Localization of the valence electron of endohedrally confined hydrogen, lithium and sodium in fullerene cages

Cited by 8 publications

References 62 publications

Electronic structure and dynamics of confined atoms

Electronic structure and dynamics of confined atoms

Photoionization Cross Section for H@Cn${\text{H@C}}_{n}$ Implanted in Nonideal Classical Plasmas

Adsorptions of Diatomic Gaseous Molecules (H2, N2 and CO) on the Surface of Li+@C16B8P8 Fullerene-Like Nanostructure: Computational Studies

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