Publication
Title
Dependence of the $\pi$-electron eigenvalue sum on the number of atoms in almost spherical C cages
Author
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.
Language
English
Source (journal)
Physical review : A : atomic, molecular and optical physics. - Lancaster, Pa, 1990 - 2015
Publication
Lancaster, Pa : 2002
ISSN
1094-1622 [online]
1050-2947 [print]
Volume/pages
66:1(2002), p. 1-5
Article Reference
013210
ISI
000177200800076
Medium
E-only publicatie
Full text (Publishers DOI)
Full text (open access)
UAntwerpen
 Faculty/Department Research group Publication type Subject Affiliation Publications with a UAntwerp address