Title




Dependence of the electron eigenvalue sum on the number of atoms in almost spherical C cages
 
Author




 
Abstract




A freeelectronlike 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 tightbinding model, stemming from the Huckel theory of pi electrons. The equilibrium radius Re 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 HartreeFock calculations on the fullerenes C50, C60, C70, and C84, 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 allelectron eigenvalue sum is confirmed by the HartreeFock studies. 
 
Language




English
 
Source (journal)




Physical review : A : atomic, molecular and optical physics.  Lancaster, Pa, 1990  2015
 
Publication




Lancaster, Pa
:
2002
 
ISSN




10941622
[online]
10502947
[print]
 
DOI




10.1103/PHYSREVA.66.013210
 
Volume/pages




66
:1
(2002)
, p. 15
 
Article Reference




013210
 
ISI




000177200800076
 
Medium




Eonly publicatie
 
Full text (Publisher's DOI)




 
Full text (open access)




 
