Revisit of polystyrene-modified fullerene core stars: A computational study
Journal Article
·
· Journal of Molecular Graphics and Modelling
- Harbin Institute of Technology, Harbin (China); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences
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. Our study will pave a way for the future architecture of polymers on C60 fullerene and the like.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of California, Oakland, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- Grant/Contract Number:
- AC02-05CH11231; AC05-00OR22750
- OSTI ID:
- 1565303
- Alternate ID(s):
- OSTI ID: 1250611
- Journal Information:
- Journal of Molecular Graphics and Modelling, Vol. 61, Issue C; ISSN 1093-3263
- Publisher:
- ElsevierCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Cited by: 1 work
Citation information provided by
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