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]
 
Volume/pages 



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



013210
 
ISI 



000177200800076
 
Medium 



Eonly publicatie
 
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