Investigation of Electronic Density in C60 by Compton Scattering
Ch. Bellin, M. Marangolo, J. Moscovicia, G. Loupiasb
LMCP, Université Paris VI, case 115, 4 place Jussieu, 75252 Paris Cedex 05
aLPMD, Université Paris XII, 61 av. Gl de Gaulle, 94010 Créteil Cedex
bLURE, bât. 209, Université Paris-Sud, 91405 Orsay Cedex, France

S. Rabii
Dpt. Electrical Engineering, Univ. of Pennsylvania, Philadelphia, PA 19104-6390, USA

and S. Erwin
Complex Systems Theory Branch, Naval Research Lab., Washington, DC 20375, USA
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High-resolution measurements of Compton profiles on C60 as well as Kx C60 have been carried out using 16 keV photons at LURE (Orsay, France) and at ESRF (Grenoble, France). Theoretical profiles are obtained using the plane wave expansion of wave functions from an ab-initio self-consistent field calculation of the energy band-structure. The linear combination of atomic orbitals method within the local-density-approximation has been employed for the calculation. In all cases, the agreement between theory and experiment is excellent. The C60 profiles indicate substantially greater delocalization of the ground-state charge density, compared to graphite. We have demonstrated, both by experiment and calculation, that the delocalization in C60 is mainly a molecular effect.
DOI: 10.12693/APhysPolA.91.681
PACS numbers: 61.46.+w, 71.90.+q, 78.70.Ck