A DFT study on structure, stability, and optical property of fullerenols

• DOI: 10.1007/s11224-012-0137-5
• Publication Date: 2012-10-17T18:38:50Z
• Authors: Xiao-Jun Li; Xiao-Hui Yang; Li-Mei Song; Hong-Jiang Ren; Tian-Zun Tao
• Keywords: Reactivity; HOMO/LUMO; Chemical Stability

The impact of hydroxyl group adsorption on fullerene surface (namely fullerenol) has been systematically investigated in this study using the hybrid density-functional theory calculations. We find that the relative stability of fullerenol clearly depends on the distribution of hydroxyl group on the surface. The eight hydroxyl groups in C20(OH)8 structure show preference to accumulate on two adjoining five-numbered rings. Analysis of reaction energy indicates that the formation of fullerenol from the C20 fullerene and hydroxyl group is energetically favorable. The highly hydroxylated fullerene is found to have high kinetic stability and low chemical reactivity, which is mostly associated with its electron distribution of HOMO and LUMO orbitals. In addition, the electronic structure of the most stable fullerenols has been analyzed by means of the total and partial density of states.