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

abstract

• The relation between the -electron eigenvalue sum and the number of atoms in spherical C cages was studied. A free-electron-like model was developed to evaluate the eigenvalue sum of the spherical C cages, being proportional to N, where N is the number of C atoms. The energy scaling relations were obtained by the comparison of these models with a series of Hartree-Fock calculations on the fullerenes C50, C60, C70 and C84. The Hartree-Fock studies confirmed the relation between the all-electron eigenvalue sum and the total energy of the four C cages at equilibrium. Oxford University Press 2002.

authors

• Klein, Douglas

published proceedings

• PHYSICAL REVIEW A

author list (cited authors)

• Amovilli, C., Howard, I. A., Klein, D. J., & March, N. H.

citation count

• 11

complete list of authors

• Amovilli, C||Howard, IA||Klein, DJ||March, NH

publication date

• July 2002

publisher

• American Physical Society (APS)  Publisher

published in

• Physical Review A: Atomic, Molecular and Optical Physics  Journal

keywords

• 34 Chemical Sciences
• 51 Physical Sciences
• 5102 Atomic, Molecular And Optical Physics

Digital Object Identifier (DOI)

• 10.1103/PhysRevA.66.013210

URI

• https://hdl.handle.net/1969.1/180414

start page

• 013210

end page

• 132105

volume

• 66

issue

• 1

URL

• http://dx.doi.org/10.1103/physreva.66.013210