Title
Dependence of the <tex>$\pi$</tex>-electron eigenvalue sum on the number of atoms in almost spherical C cages Dependence of the <tex>$\pi$</tex>-electron eigenvalue sum on the number of atoms in almost spherical C cages
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Lancaster, Pa ,
Subject
Physics
Source (journal)
Physical review : A : atomic, molecular and optical physics. - Lancaster, Pa, 1990 - 2015
Volume/pages
66(2002) :1 , p. 1-5
ISSN
1094-1622
1050-2947
Article Reference
013210
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
A free-electron-like model is first shown to lead to the eigenvalue sum of the pi electrons in almost spherical C cages, being proportional to N, where N is the number of C atoms. The model is also closely related to a tight-binding model, stemming from the Huckel theory of pi electrons. The equilibrium radius R-e of the C cages is assumed to be determined by the "rule" of constant surface area per C atom, and hence R(e)proportional toN(1/2). We then compare these models with a series of Hartree-Fock calculations on the fullerenes C-50, C-60, C-70, and C-84, from which more accurate energy scaling relations are obtained. Finally, the relation between the total energy of the four C cages at equilibrium and the all-electron eigenvalue sum is confirmed by the Hartree-Fock studies.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/1eaacf/5988.pdf
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