Author/Authors :
Schulman، نويسنده , , Jerome M. and Disch، نويسنده , , Raymond L.، نويسنده ,
Abstract :
The geometry and energetics of archimedene, a C120 fullerene, are studied at the HF/STO-3G and AM1 levels. Both methods produce a structure of Ih symmetry containing 12 decagons, 30 rectangles and 20 hexagons. The latter are cyclohexatriene-like benzene rings. The 1Ag closed-shell electronic state has a HOMO-LUMO gap similar to those found in other fullerenes, such as C60 and C70.
