title: Electron density distribution in endohedral complexes of fullerene C₆₀, calculated based on the Gauss law.
abstract: This study demonstrates that different partial charge methodologies, consisting of an attribution of the total electron density to particular atoms of a molecule, generate very divergent results in the case of atoms doped into a fullerene cage. A new method of calculating the density distribution inside and outside fullerene complexes has been proposed and applied in the case of C₆₀, [F@C₆₀]⁻, [Na@C₆₀]⁺, and He@C₆₀. It allowed for the calculation of the electron density between surfaces, isomorphic with the C₆₀ cage, lying inside and outside the latter, as well as the charge in the space surrounding the central atom (or the central point in the case of empty C₆₀).
authors.affiliation: National Medicines Institute, 30/34 Chełmska Street, 00-725 Warsaw, Poland. sadlej@il.waw.pl
authors.forename: Nina
authors.initials: N
authors.lastname: Sadlej-Sosnowska
authors.forename: Aleksander P
authors.initials: AP
authors.lastname: Mazurek
mesh_terms: D004583:Electrons; D037741:Fullerenes / Q000737:chemistry*; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D037741:Fullerenes; D009942:Organometallic Compounds; C069837:fullerene C60