Author： Li Xiao-Jun Yang Xiao-Hui Song Li-Mei Ren Hong-Jiang Tao Tian-Zun
Publisher： Springer Publishing Company
ISSN： 1040-0400
Source： Structural Chemistry, Vol.24, Iss.4, 2013-08, pp. : 1185-1192
Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.
Abstract
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.
Related content
Access to resources
Recommend
