DFT Study of Molecules Confined Inside Fullerene and Fullerene-like Cages

Чаркин, О. П.; Клименко, Н. М.; Charkin, Dmitri O.

doi:10.1016/s0065-3276(09)00707-2

Cited by 26 publications

(21 citation statements)

References 54 publications

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“…This section identifies some common features and differences in the reviews in Advances in Quantum Chemistry [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16] in order to illustrate the diverse ways of modeling and analyzing the confined quantum systems, and how the results on some of their properties compare. The identification follows the order of the references covering the atoms with increasing number of electrons.…”

Section: Theory Of Confined Quantum Systems 2009mentioning

confidence: 99%

“…[12] uses the superposition of ns hydrogen orbitals with n = 1, 2, 3 imposing the boundary condition that the eigenfunction vanishes at the radius of confinement; the author himself in its Ref. [13] used the basis of the spherically confined isotropic harmonic oscillator; he also reports the variational boundary perturbation theory, on its Ref. [86], using B-splines functions.…”

Section: 14mentioning

confidence: 99%

“…In this section, the further advances in the period 2009 to 2014 are illustrated by connecting and comparing the respective pairs of reviews [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18], [4][5][6][7][8][9][10][11][12][13][14][15][16][17], [5][6][7][8][9][10][11][12][13][14][15][16][17][18][19], [2][3][4][5][6]…”

Section: Electronic Structure Of Quantum Confined Atoms and Moleculesmentioning

confidence: 99%

“…This invited review article is written against the background of W. Jaskolski´s 1996 Physics Report on "Confined manyelectron systems" [1], the fifteen chapters of "Theory of Confined Quantum Systems" in Advances in Quantum Chemistry (AQC) 2009 Vols. 57 [2][3][4][5][6][7][8][9][10] and 58 [11][12][13][14][15][16], with S.A. Cruz as Special Editor, and the nine chapters of "Electronic Structure of Quantum Confined Atoms and Molecules" [17][18][19][20][21][22][23][24][25] edited by K. A. Sen in 2014. It is interesting to contrast [1] a review of the state-of-the-art in that year by a single author, with the two sets of reviews of specific topics in the field, twenty two and twenty six years later, illustrating advances and the diversification of the field in the respective periods.…”

Section: Introductionmentioning

confidence: 99%

“…The readers can get an idea on the physical systems and confinement conditions in each review from their respective titles in the references. Notice that [2][3][4][5][6][7][8] are restricted to one and two electron atoms, [9] and [11] to many-electron atoms, while [10] treats confined atoms as open systems, [12] reports on the photoionization of atoms encaged in spherical fullerenes while [13] a Density Functional Theory Study of Molecules confined inside fullerene and fullerene-like cages, [14] deals with the Spectroscopy of Confined atomic Systems: Effect of Plasma, [15] characterizes the Energy Level Structure of Low-dimensional Multi-electron Quantum Dots, and [16] is about Engineering Quantum Confined Silicon Nanostructures: Ab-Initio Study of the Structural, Electronic and Optical properties. We may add that in [2,3], [5][6][7][8] and [12] the atoms or molecules are confined inside spheres, while in [4] the confining boundaries are conoidal, and in [9] they are spherical, prolate spheroidal, and plane.…”

Section: Introductionmentioning

confidence: 99%

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Recent progress in confined atoms and molecules: Superintegrability and symmetry breakings

Koo

2018

Rev. Mex. Fís.

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This review article has the antecedents of Jaskolski’s 1996 Physics Report Confined Many-electron Systems , the fifteen chapters on the Theory of Confined Quantum Systems in Vols. 57 and 58 of 2009 Advances in Quantum Chemistry, and the nine chapters of the 2014 Monograph “Electronic Structure of Confined Quantum Atoms and Molecules”. In this contribution the last two sets of reviews are taken as the points of reference to illustrate some advances in several lines of research in the elapsed periods. The recent progress is illustrated on the basis of a selection of references from the literature taking into account the confined quantum systems, the confining environments and their modelings; their properties and processes, emphasizing the changes due to the confinement; the methods of analysis and solutions, their results including confiability and accuracy; as well as applications in other areas. The updated and current works of the Reviewer are also presented. The complementary words in the title apply to the simplest atom in its free configuration and to the harmonic oscillator quantum dot because they admit more exact solutions than the number of their degrees of freedom; and to their many-electron and confined counterparts, due to their additional interactions and changes in boundary conditions.

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Section: Theory Of Confined Quantum Systems 2009mentioning

confidence: 99%

Section: 14mentioning

confidence: 99%

Section: Electronic Structure Of Quantum Confined Atoms and Moleculesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Recent progress in confined atoms and molecules: Superintegrability and symmetry breakings

Koo

2018

Rev. Mex. Fís.

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Static field ionization of the spherically confined hydrogen atom

Micca Longo,

Giordano,

Longo

2023

Int J of Quantum Chemistry

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The ionization of the hydrogen atom confined in a spherical potential well and subjected to a static electric field is studied, using the diffusion Monte Carlo (DMC) method. Atomic ionization within a potential well is found to be a stationary, gradual, and reversible process. The value of the electric field at the onset of ionization is of the order of 0.1 atomic units, and depends on the symmetry of the atomic wave function and on the confinement dimension. By decreasing the confinement sphere, the difference between the bound and ionized states disappears, showing that strict confinement leads to pressure ionization of the atom. The off‐center case is studied characterizing the potential energy surface (PES), and the transition between field‐induced and pressure‐induced ionization is confirmed. Except for very weak fields, the minimum of the PES is reached when the proton is in contact with the boundary of the well.

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Correlation between reactivity descriptors and electronic pressures: A different application of SBO orbitals

García,

Zorrilla,

Fernández

et al. 2024

Int J of Quantum Chemistry

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This research has discovered relationships between atom reactivity parameters (such as electronegativity or hardness) and the pressure exerted on their electronic shells. These relationships are derived from the relationship between the radius of the atom confined within a spherical box and the pressure exerted on the box by its electrons. To determine the pressure corresponding to each radius, it was essential to formulate a set of new basis functions valid for calculating the energy of confined atoms. These new basis functions, Simplified Box Orbitals (SBOs), stem from the previously studied SBOs, but their coefficients are obtained variationally instead of being fitted to a Slater‐Type Orbital (STO), and the powers (R−r)k are selected differently. These differences make them especially suitable for treating confined atoms and distinguishing between “hard” and “soft” confinements. This methodology has proven useful for accurately calculating the properties of various atoms under different pressures, namely H, He, Li, Be, B, C, N, O, F, and Ne. Furthermore, we believe that the new basis functions are suitable for obtaining Gaussian expansions that will enable the treatment of confined molecules, which we intend to study in a subsequent work.

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DFT Study of Molecules Confined Inside Fullerene and Fullerene-like Cages

Cited by 26 publications

References 54 publications

Recent progress in confined atoms and molecules: Superintegrability and symmetry breakings

Recent progress in confined atoms and molecules: Superintegrability and symmetry breakings

Static field ionization of the spherically confined hydrogen atom

Correlation between reactivity descriptors and electronic pressures: A different application of SBO orbitals

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