Comparative Investigation of Derivatives of C60 and Its Isomers
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.
Keywords: DENSITY FUNCTIONAL THEORY; DERIVATIZATION; FULLERENE; STRUCTURAL TRANSFORMATION
Document Type: Research Article
Publication date: 01 April 2007
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