Revisit of polystyrene-modified fullerene core stars: A computational study

Zhou, Jia

doi:10.1016/j.jmgm.2015.06.014

Title: Revisit of polystyrene-modified fullerene core stars: A computational study

Journal Article · Tue Jul 07 00:00:00 EDT 2015 · Journal of Molecular Graphics and Modelling

DOI:https://doi.org/10.1016/j.jmgm.2015.06.014· OSTI ID:1565303

Zhou, Jia ^[1]

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.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

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

Citation Metrics:

Cited by: 1 work

Citation information provided by
Web of Science

References (25)

C60: Buckminsterfullerene Kroto, H. W.; Heath, J. R.; O'Brien, S. C. Nature, Vol. 318, Issue 6042 https://doi.org/10.1038/318162a0	journal	November 1985
C60: Buckminsterfullerene Kroto, H. W.; Allaf, A. W.; Balm, S. P. Chemical Reviews, Vol. 91, Issue 6 https://doi.org/10.1021/cr00006a005	journal	September 1991
Flagellenes: nanophase-separated, polymer-substituted fullerenes Samulski, E. T.; DeSimone, J. M.; Hunt, M. O. Chemistry of Materials, Vol. 4, Issue 6 https://doi.org/10.1021/cm00024a011	journal	November 1992
Grafting of Anionic Polymers onto C₆₀ in Polar and Nonpolar Solvents Ederlé, Y.; Mathis, C. Macromolecules, Vol. 30, Issue 9 https://doi.org/10.1021/ma961671d	journal	May 1997
Synthesis and stability of linear and star polymers containing [C60] fullerene Pantazis, Dimitris; Pispas, Stergios; Hadjichristidis, Nikos Journal of Polymer Science Part A: Polymer Chemistry, Vol. 39, Issue 14 https://doi.org/10.1002/pola.1226	journal	January 2001
Controlled grafting of polymer chains onto C60 and thermal stability of the obtained materials Mathis, Claude; Schmaltz, Bruno; Brinkmann, Martin Comptes Rendus Chimie, Vol. 9, Issue 7-8 https://doi.org/10.1016/j.crci.2005.11.015	journal	July 2006
Synthesis and self-assembly in bulk of six-arm star-block copolymers with a C60 core Schmaltz, Bruno; Mathis, Claude; Brinkmann, Martin Polymer, Vol. 50, Issue 4 https://doi.org/10.1016/j.polymer.2008.12.034	journal	February 2009
Coupled liquid chromatographic techniques for the separation of complex polymers Berek, D. Progress in Polymer Science, Vol. 25, Issue 7 https://doi.org/10.1016/S0079-6700(00)00021-6	journal	September 2000
Polymer molecular weight characterization by temperature gradient high performance liquid chromatography Lee, Hee Cheong; Chang, Taihyun Polymer, Vol. 37, Issue 25 https://doi.org/10.1016/S0032-3861(96)00510-1	journal	January 1996
Temperature Effect on Retention and Separation of Poly(ethylene glycol)s in Reversed-Phase Liquid Chromatography Lochmuller, C. H.; Moebus, M. A.; Liu, Q. Journal of Chromatographic Science, Vol. 34, Issue 2 https://doi.org/10.1093/chromsci/34.2.69	journal	February 1996
Synthesis, Temperature Gradient Interaction Chromatography, and Rheology of Entangled Styrene Comb Polymers Chambon, Pierre; Fernyhough, Christine M.; Im, Kyuhyun Macromolecules, Vol. 41, Issue 15 https://doi.org/10.1021/ma800599m	journal	July 2008
2D-LC Characterization of Comb-Shaped Polymers Using Isotope Effect Ahn, Seonyoung; Im, Kyuhyun; Chang, Taihyun Analytical Chemistry, Vol. 83, Issue 11 https://doi.org/10.1021/ac2005907	journal	June 2011
Combined Synthesis, TGIC Characterization, and Rheological Measurement and Prediction of Symmetric H Polybutadienes and Their Blends with Linear and Star-Shaped Polybutadienes Chen, Xue; Rahman, M. Shahinur; Lee, Hyojoon Macromolecules, Vol. 44, Issue 19 https://doi.org/10.1021/ma2011377	journal	September 2011
Complex Branched Polymers for Structure–Property Correlation Studies: The Case for Temperature Gradient Interaction Chromatography Analysis Hutchings, Lian R. Macromolecules, Vol. 45, Issue 14 https://doi.org/10.1021/ma3005422	journal	May 2012
Molecular Heterogeneity of Polystyrene-Modified Fullerene Core Stars Uhrig, David; Morar, George C.; Goswami, Monojoy Macromolecules, Vol. 46, Issue 18 https://doi.org/10.1021/ma4010499	journal	September 2013
Thermal stability of the fullerene-chain link in 6-arm PS stars with a C60 core Audouin, Fabrice; Nuffer, Richard; Mathis, Claude Journal of Polymer Science Part A: Polymer Chemistry, Vol. 42, Issue 19 https://doi.org/10.1002/pola.20305	journal	January 2004
Physico-chemical behavior in solution of star-shaped polystyrene with a C60 core Weber, V.; Duval, M.; Ederlé, Y. Carbon, Vol. 36, Issue 5-6 https://doi.org/10.1016/S0008-6223(98)00015-3	journal	January 1998
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 78, Issue 7 https://doi.org/10.1103/PhysRevLett.78.1396	journal	February 1997

Similar Records

A faux hawk fullerene with PCBM-like properties

Journal Article · Tue Dec 16 00:00:00 EST 2014 · Chemical Science (Online) · OSTI ID:1565303

San, Long K.; Bukovsky, Eric V.; Larson, Bryon W.; +9 more

Development of a ReaxFF potential for carbon condensed phases and its application to the thermal fragmentation of a large fullerene

Journal Article · Tue Jan 06 00:00:00 EST 2015 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1565303

Srinivasan, Sriram Goverapet; Ganesh, Panchapakesan

Mechanisms of the self-organization of star-shaped polymers with a varied structure of branching center based on fullerene C{sub 60} in solutions

Journal Article · Thu Dec 15 00:00:00 EST 2011 · Crystallography Reports · OSTI ID:1565303

Toeroek, Gy; Vinogradova, L V

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
DFT
fullerene
arm-grafted
polymer
electronic effect
steric effect

Title: Revisit of polystyrene-modified fullerene core stars: A computational study

Citation Formats

References (25)

Similar Records

Related Subjects