The structural stability of polyhydroxylated C60(OH)24: Density functional theory characterizations

► A detailed theoretical study on the structural, electronic properties of ten C60(OH)24 isomers. ► The key factor contributing to the structural stability is the addition positions of the OH groups. ► The lowest-energy isomer is obtained when the 24 OH groups are located on the equator of the C60 surface. ► The intra-H-bonds are found in fullerenols.