SEMI-EMPIRICAL CALCULATIONS ON THE BN SUBSTITUTED FULLERENES C60-2X(BN)X (X = 1-3) : ISOELECTRONIC EQUIVALENTS OF C60

摘要: Abstract The equilibrium structures and relative stabilities of BN substituted fullerenes C60−2x(BN)x (x=1–3) have been studied using AM1 MNDO semi-empirical methods. calculation results obtained by both methods indicated that the are less stable than C60. homo–lumo splitting heat formation suggests isomer C58BN in which two neighboring carbon atoms between six- membered ring units is most species. decrease with increasing distance heteroatoms. For C56(BN)2, show N–N B–B bonds should be avoided smallest number C–X preferred for C56(BN)2 B–N–B–N bond formed has lowest formation, thus structure C54(BN)3 proposed based on calculations various isomers i.e. energetic favorable three located same hexagon to form B–N–B–N–B–N ring. somewhat smaller ionization potentials bigger affinity compared C60, it easier oxidize reduce redox characteristics C60 can enhanced doping. Based optimized geometries, electronic spectra these doped calculated INDO/CIS method