Calculation of Ionization Energy and Electron Affinity of Molecule of Hydro- and Fluorinefullerenes C 60 H(F) n (0  n  60) S. K. Nasibullaev, 1, * G. D. Davletbaeva, 1 Y. V. Vasil’ev, 2,3 and I. S. Nasibullayev 2 1 Bashkir State University, Ufa, Russia 2 Institute of Physics of Molecules and Crystals, Ufa Research Center of RAS, Ufa, Russia 3 Bashkir State Agriculture University, Ufa, Russia ABSTRACT Vertical and adiabatic electron affinities (EA) and ionization energies (IE) of C 60 H(F) n (0  n  60) have been determined using semiempirical calculations with AM1 Hamiltonian. Comparison of the thermo-chemical characteristics of the fluorinated and hydrogenated fullerene positive Q2 and negative ions has been carried out on the basis of these calculations. Key Words: Electron affinity; Ionization energy; C 60 H(F) n ; Semiempi- rical calculation Q1 ; Hydrofullerene; Fluorine fullerene. 513 DOI: 10.1081/FST-120027212 1536-383X (Print); 1536-4046 (Online) Copyright # 2004 by Marcel Dekker, Inc. www.dekker.com * Correspondence: S. K. Nasibullaev, Bashkir State University, Ufa, Russia; Fax: (3472) 28 6278; E-mail: nsk@anrb.ru. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 120027212_FST_012_001_R1_110503 Techset Composition Ltd, Salisbury, U.K.—120027212 FULLERENES, NANOTUBES, AND CARBON NANOSTRUCTURES Vol. 12, No. 1, pp. 513–519, 2004