Gan, Li-Hua and Yuan, Ruo and Tao, Chang-Yuan (2007) Comparative investigation of derivatives of C-60 and its isomers. JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 7 (4-5). pp. 1353-1356.
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To provide insight into the derivatization of fullerenes, extensive density functional theory calculations were performed on their hydrides and fluorides of several isomers of C-60. The calculated results demonstrate that the hydricles and fluorides of isolated pentagon rule (IPR) C-60 are less stable than those of non-IPR C-60. 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.
|Uncontrolled Keywords:||fullerene; density functional theory; derivatization; structural transformation|
|Subjects:||Physical Science > Nano objects|
Material Science > Nanochemistry
|Deposited By:||Farnush Anwar|
|Deposited On:||13 Jan 2009 15:09|
|Last Modified:||13 Jan 2009 15:09|
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