title: Revisit of polystyrene-modified fullerene core stars: A computational study.
abstract: Density functional theory (DFT) calculations have been used to clarify the number of poly(styryl) lithium anions that are grafted onto C60 fullerene. The computational results suggest that 6-arm-grafted C60 fullerene is the most thermodynamically favorable, and the grafted C60 fullerene with arms more than 6 is only achievable under certain circumstances. This observation is consistent with the previous experiments [Macromolecules 2013; 46:7451-57.]. Both electronic effect and steric effect have been thoroughly examined and they are found to play different roles in the arm-grafted C60 fullerene. The current study will pave a way for the future architecture of polymers on C60 fullerene and the like.
authors.affiliation: Department of Chemistry, Harbin Institute of Technology, Harbin 150001, China; Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Bethel Valley Road, Oak Ridge, TN 37831-6493, United States. Electronic address: jiazhou@hit.edu.cn.
authors.forename: Jia
authors.initials: J
authors.lastname: Zhou
mesh_terms: D004583:Electrons; D037741:Fullerenes / Q000737:chemistry*; D015394:Molecular Structure; D011137:Polystyrenes / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D037741:Fullerenes; D011137:Polystyrenes; C469723:polystyryllithium; C069837:fullerene C60
keywords: Arm-grafted; DFT; Electronic effect; Fullerene; Polymer; Steric effect