title: Comparative investigation of derivatives of C60 and its isomers.
abstract: To provide insight into the derivatization of fullerenes, extensive density functional theory calculations were performed on their hydrides and fluorides of several isomers of C60. The calculated results demonstrate that the hydrides and fluorides of isolated pentagon rule (IPR) C60 are less stable than those of non-IPR C60. These results indicate that derivatization may cause structural transformation of a fullerene; and that many more non-IPR fullerenes may be captured in the forms of derivatives.
authors: College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, China.
authors: Li-Hua
authors: LH
authors: Gan
authors: Ruo
authors: R
authors: Yuan
authors: Chang-Yuan
authors: CY
authors: Tao
mesh_terms: D002244:Carbon / Q000737:chemistry*; D037741:Fullerenes / Q000737:chemistry*; D007536:Isomerism; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D036103:Nanotechnology / Q000379:methods*; D012984:Software; D013816:Thermodynamics
chemical_list: D037741:Fullerenes; D002244:Carbon; C069837:fullerene C60