Fileti, Eudes E. and Rivelino, Roberto and Mota, F de Brito and Thaciana, Malaspina (2008) Effects of hydroxyl group distribution on the reactivity, stability and optical properties of fullerenols. NANOTECHNOLOGY, 19 (36).
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Official URL: http://www.iop.org/ej/abstract/0957-4484/19/36/365...
We investigate the impact of hydroxyl groups on the properties of C-60(OH)(n) systems, with n = 1, 2, 3, 4, 8, 10, 16, 18, 24, 32 and 36 by means of first-principles density functional theory calculations. A detailed analysis from the local density of states has shown that adsorbed OH groups can induce dangling bonds in specific carbon atoms around the adsorption site. This increases the tendency to form polyhydroxylated fullerenes (fullerenols). The structural stability is analyzed in terms of the calculated formation enthalpy of each species. Also, a careful examination of the electron density of states for different fullerenols shows the possibility of synthesizing single molecules with tunable optical properties.
|Subjects:||Material Science > Functional and hybrid materials|
Material Science > Nanochemistry
|Deposited By:||Farnush Anwar|
|Deposited On:||13 Jan 2009 13:54|
|Last Modified:||26 Jan 2009 16:47|
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