Confined Atoms in Clusters Bubbles Dots and Fullerenes

Connerade, J P; Kengkan, Prasert; Semaoune, Rachid

doi:10.1002/jccs.200100043

Cited by 12 publications

(15 citation statements)

References 45 publications

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“…3: Second differences in binding energies calculated for for Ar ACs in [3]. Atoms and ions trapped in ACs: confined atoms Another problem closely related to AC physics is the confined atom (see [10]). This name is given to an atom surrounded by a symmetrical cage of other atoms, and to the modification of its quantum properties which result when it is trapped in this way.…”

Section: Fission Processmentioning

confidence: 99%

The science of clusters: An emerging field

2002

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Section: Fission Processmentioning

confidence: 99%

The science of clusters: An emerging field

2002

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“…On this line, walls with infinite potential have been applied to study many‐electron atoms, using wave‐function techniques or the density functional theory, and some of these results have been contrasted with experimental values to predict s – d electronic transitions observed when some metals are submitted to high pressures . In early stages of the quantum mechanics, Sommerfeld proposed that positive eigenvalues found under this model indicate an electron delocalization . Naturally, it is not easy to probe such a delocalization in systems where spatial restrictions trap electrons instead of the nuclear attraction …”

Section: Introductionmentioning

confidence: 99%

Electron‐density delocalization in many‐electron atoms confined by penetrable walls: A Hartree–Fock study

Rodriguez‐Bautista

Vargas

Aquino

et al. 2017

Int J of Quantum Chemistry

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The electronic structure of several many-electron atoms, confined within a penetrable spherical box, was studied using the Hartree-Fock (HF) method, coupling the Roothaan's approach with a new basis set to solve the corresponding one-electron equations. The resulting HF wave-function was employed to evaluate the Shannon entropy, S q , in configuration space. Confinements imposed by impenetrable walls induce decrements on S q when the confinement radius, R c , is reduced and the electron-density is localized. For confinements commanded by penetrable walls, S q exhibits an entirely different behavior, because when an atom starts to be confined, S q delivers values less than those observed for the free system, in the same way that the results presented by impenetrable walls. However, from a confinement radius, S q shows increments, and precisely in these regions, the spatial restrictions spread to the electron density. Thus, from results presented in this work, the Shannon entropy can be used as a tool to measure the electron density delocalization for many-electron atoms, as the hydrogen atom confined in similar conditions.confined atoms, correct asymptotic behavior, Hartree-Fock, Shannon entropy, wave-function 1 | I N TR ODU C TI ON The confined atoms model is an important topic in physics and chemistry since atoms under spatial restrictions exhibit unusual characteristics, which differ to those on the same systems without such constraints. For example, effects over atoms confined by the fullerene have been analyzed using a model with a radial potential similar to a shell with width and size fitted to reproduce experimental information. [1][2][3] The simulation of the hydrogen atom submitted to high external pressures is another example of confined atoms. [4][5][6][7][8][9] In this case, the hydrogen atom was clamped at the center of one sphere, of radius R c , with impenetrable walls and consequently, wave-function or electron-density satisfy Dirichlet's boundary conditions. On this line, walls with infinite potential have been applied to study many-electron atoms, using wave-function techniques [10][11][12][13][14][15][16] or the density functional theory, [17,18] and some of these results have been contrasted with experimental values to predict sd electronic transitions observed when some metals are submitted to high pressures. [19,20] In early stages of the quantum mechanics, Sommerfeld proposed that positive eigenvalues found under this model indicate an electron delocalization. [5,21] Naturally, it is not easy to probe such a delocalization in systems where spatial restrictions trap electrons instead of the nuclear attraction. [22][23][24][25][26][27][28] The confinement by impenetrable boxes overestimates the response of physical observables, and, therefore, penetrable walls are more convenient to contrast the corresponding results with an experimental counterpart. [29][30][31][32][33] Such a model was proposed by Gorecki and Byers-Brown to reproduce the behavior of the helium atom submitted to high pressur...

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“…To date, numerous aspects of the structure and spectra of atoms under various kinds of confinements -impenetrable, open boundaries, spheroidal, conoidal, Deby, C n -like,etc. -have been attacked from many different angles by research teams world-wide [3,4,5,6] (and references therein).…”

Section: Introductionmentioning

confidence: 99%

Confinement-induced orbital breathing, fusion, fission and re-ordering in semifilled shell atoms

Dolmatov¹

2013

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

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Alternate contraction and drastic expansion, i.e., 'breathing' of electronic subshells, the effects of fusion of two subshells into one subshell and its subsequent fission (splitting) into the original subshells, as well as multiple alteration of the order of subshells in confined semifilled shell atoms with a progressively narrowing confinement are theoretically discovered. The confinement is represented by a repulsive penetrable spherical potential of an inner radius r 0 . The effects are exemplified by calculated data for confined semifilled shell atoms from the second, third and fourth rows of Mendeleev's table -Li, N, P and Cr atoms with semifilled 2s 1 , 2p 3 , 3p 3 and 3d 5 subshells, respectively -for the completeness of the study. The underlying physics behind the discovered effects is explained. PACS numbers: 32.80.Fb, 32.30.-r, 31.15.V-Submitted to: J. Phys. B: At. Mol. Opt. Phys.Confinement induced orbital breathing, fusion, fission and re-ordering

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Confined Atoms in Clusters Bubbles Dots and Fullerenes

Cited by 12 publications

References 45 publications

The science of clusters: An emerging field

The science of clusters: An emerging field

Electron‐density delocalization in many‐electron atoms confined by penetrable walls: A Hartree–Fock study

Confinement-induced orbital breathing, fusion, fission and re-ordering in semifilled shell atoms

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