Abstract
A free-electron-like model is first shown to lead to the eigenvalue sum of the π 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 Hückel theory of π electrons. The equilibrium radius of the C cages is assumed to be determined by the “rule” of constant surface area per C atom, and hence We then compare these models with a series of Hartree-Fock calculations on the fullerenes and 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.
- Received 6 March 2002
DOI:https://doi.org/10.1103/PhysRevA.66.013210
©2002 American Physical Society