Buckminsterfullerene

• Formula: C₆₀
• Molecular weight: 720.6420
• IUPAC Standard InChI: InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59 Copy

  
• IUPAC Standard InChIKey: XMWRBQBLMFGWIX-UHFFFAOYSA-N Copy
• CAS Registry Number: 99685-96-8
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  The 3d structure may be viewed using Java or Javascript.
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• Information on this page:
  • Phase change data
  • Gas phase ion energetics data
  • Mass spectrum (electron ionization)
  • References
  • Notes
• Other data available:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
  • X-ray Photoelectron Spectroscopy Database, version 5.0
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Phase change data

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing

Enthalpy of sublimation

Temperature of phase transition

Enthalpy of phase transition

Entropy of phase transition

Gas phase ion energetics data

Go To: Top, Phase change data, Mass spectrum (electron ionization), References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
B - John E. Bartmess

Electron affinity determinations

Ionization energy determinations

Appearance energy determinations

Mass spectrum (electron ionization)

Go To: Top, Phase change data, Gas phase ion energetics data, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

References

Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Pankajavalli, Mallika, et al., 1998
Pankajavalli, R.; Mallika, C.; Sreedharan, O.M.; Premila, M.; Gopalan, Padma, Vapour pressure of C60 by a transpiration method using a horizontal thermobalance, Thermochimica Acta, 1998, 316, 1, 101-108, https://doi.org/10.1016/S0040-6031(98)00304-9 . [all data]

Piacente, Gigil, et al., 1995
Piacente, V.; Gigil, G.; Scandala, P.; Giustini, A., Vapor pressure of C₆₀ buckminsterfullerene, J. Phys. Chem., 1995, 99, 14052-14057. [all data]

Dai, Mac Toth, et al., 1994
Dai, Sheng; Mac Toth, L.; Del Cul, G.D.; Metcalf, David H., Ultraviolet-visible absorption spectrum of C60 vapor and determination of the C60 vaporization enthalpy, J. Chem. Phys., 1994, 101, 5, 4470, https://doi.org/10.1063/1.467433 . [all data]

Popovic, Drazic, et al., 1994
Popovic, Arkadij; Drazic, Goran; Marsel, Joze, Mass spectrometric investigations of fullerenes. I. Vapour pressure over the C60/C70 binary system, Rapid Commun. Mass Spectrom., 1994, 8, 12, 985-990, https://doi.org/10.1002/rcm.1290081216 . [all data]

Sai Baba, Lakshmi Narasimhan, et al., 1994
Sai Baba, M.; Lakshmi Narasimhan, T.S.; Balasubramanian, R.; Sivaraman, N.; Mathews, C.K., Studies on the thermodynamics of the fullerene C60-C70 binary system, J. Phys. Chem., 1994, 98, 4, 1333-1340, https://doi.org/10.1021/j100055a047 . [all data]

Mathews, Baba, et al., 1992
Mathews, C.K.; Baba, M. Sai; Narasimhan, T.S. Lakshmi; Balasubramanian, R.; Sivaraman, N.; Srinivasan, T.G.; Rao, P.R. Vasudeva, Vaporization studies on buckminsterfullerene, J. Phys. Chem., 1992, 96, 9, 3566-3568, https://doi.org/10.1021/j100188a002 . [all data]

Mathews, Baba, et al., 1993
Mathews, C.K.; Baba, M. Sai; Lakshmi Narasimhan, T.S.; Balasubramanian, R.; Sivaraman, N.; Srinivasan, T.G.; Vasudeva Rao, P.R., Vapour Pressure and Enthalpy of Sublimation of C ₇₀, Fullerene Science and Technology, 1993, 1, 1, 101-109, https://doi.org/10.1080/15363839308015519 . [all data]

Abrefah, Olander, et al., 1992
Abrefah, J.; Olander, D.R.; Balooch, M.; Siekhaus, W.J., Vapor pressure of Buckminsterfullerene, Appl. Phys. Lett., 1992, 60, 11, 1313, https://doi.org/10.1063/1.107327 . [all data]

Abrefah, Olander, et al., 1992, 2
Abrefah, J.; Olander, D.R.; Balooch, M.; Siekhaus, W.J., Vapor pressure of buckminsterfullerene, Appl. Phys. Lett., 1992, 60, 1313-1314. [all data]

Mathews, Vasudeva Rao, et al., 1991
Mathews, C.K.; Vasudeva Rao, P.R.; Srinivasan, T.G.; Ganesan, V.; Sivaraman, N.; Lakshmi Narasimhan, T.S.L.; Kaliappan, I.; Chandran, K.; Dhamodaran, R., Preparation and characterization of buckministerfullerene and measurement of its heat of sublimation, Curr. Sci., 1991, 61, 834-838. [all data]

Pan, Sampson, et al., 1991
Pan, C.; Sampson, M.P.; Chai, Y.; Hauge, R.H.; Margrave, J.L., Heats of sublimation from a polycrystalline mixture of C₆₀ and C₇₀, J. Phys. Chem., 1991, 95, 2944-2946. [all data]

Tokmakoff, Haynes, et al., 1991
Tokmakoff, A.; Haynes, D.R.; George, S.M., Desorption kinetics of C₆₀ multilayers from Al₂O₃(0001), Chem. Phys. Lett., 1991, 186, 450-455. [all data]

Atake, Tanaka, et al., 1991
Atake, T.; Tanaka, T.; Kawaji, H.; Kikuchi, K.; Saito, K.; Suzuki, S.; Ikemoto, I.; Achiba, Y., Heat capacity measurements and thermodynamic studies of the new compound C₆₀, Physica C (Amsterdam), 1991, 185-189(Pt. 1), 427-428. [all data]

Jin, Cheng, et al., 1992
Jin, Y.; Cheng, J.; Varma-Nair, M.; Liang, G.; Fu, Y.; Wunderlich, B., Xiang, S.-D. Mostovoy, R., and Zettl, A.K., Thermodynamic characterization of CA6A0 by DSC, J. Phys. Chem., 1992, 96(12), 5151-5156. [all data]

Matsuo, Suga, et al., 1992
Matsuo, T.; Suga, H.; David, W.I.F.; Ibberson, R.M.; Bernier, P.; Zahab, A.; Fabre, C.; Rassat, A.; Dworkin, A., The heat capacity of solid C₆₀, Solid State Commun., 1992, 83(9), 711-715. [all data]

Byszewski, Diduszko, et al., 1992
Byszewski, P.; Diduszko, R.; Kowalska, E.; Fink-Fiowicki, J.; Witowski, A., Crystallization and phase transitions in C₆₀, Appl. Phys. Lett., 1992, 61(25), 2981-2983. [all data]

Dworkin, Fabre, et al., 1991
Dworkin, A.; Fabre, C.; Schutz, D.; Kriza, G.; Ceolin, R.; Szwarc, H.; Bernier, P.; Jerome, D.; Leach, S.; Rassat, A.; Hare, J.P.; Dennis, J.; Droto, H.W.; Taylor, R.; Walton, D.R.M., Thermodynamic characterization of the crystallinity of a solid of footballene carbon sixty-atom molecules, C.R. Acad. Sci., Ser., 1991, II 313(9), 1017-1021. [all data]

Dworkin, Szwarc, et al., 1991
Dworkin, A.; Szwarc, H.; Leach, S.; Hare, J.P.; Dennis, T.J.; Kroto, H.W.; Taylor, R.; Walton, D.R.M., Thermodynamic evidence for a phase transition in crystalline fullerene C₆₀, C.R. l'Academie Sci., Ser. II Univers., 1991, 312(9), 979-982. [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Huang, Dau, et al., 2014
Huang, D.L.; Dau, P.D.; Liu, H.T.; Wang, L.S., High-resolution photoelectron imaging of cold C-60(-) anions and accurate determination of the electron affinity of C-60, J. Chem. Phys., 2014, 140, 22, 224315, https://doi.org/10.1063/1.4881421 . [all data]

Wang, Woo, et al., 2005
Wang, X.B.; Woo, H.K.; Wang, L.S., Vibrational cooling in a cold ion trap: Vibrationally resolved photoelectron spectroscopy of cold C-60(-) anions, J. Chem. Phys., 2005, 123, 5, 051106, https://doi.org/10.1063/1.1998787 . [all data]

Wang, Ding, et al., 1999
Wang, X.B.; Ding, C.F.; Wang, L.S., High resolution photoelectron spectroscopy of C-60(-), J. Chem. Phys., 1999, 110, 17, 8217-8220, https://doi.org/10.1063/1.478732 . [all data]

Brink, Andersen, et al., 1995
Brink, C.; Andersen, L.H.; Hvelplund, P.; Mathur, D.; Voldstad, J.D., Laser photodetachment of C-60(-) and C-70(-) ions cooled in a storage ring, Chem. Phys. Lett., 1995, 233, 1-2, 52, https://doi.org/10.1016/0009-2614(94)01413-P . [all data]

Wang, Conceicao, et al., 1991
Wang, L.-S.; Conceicao, J.; Jin, C.; Smalley, R.E., Threshold Photodetachment of Cold C60-, Chem. Phys. Lett., 1991, 182, 1, 5, https://doi.org/10.1016/0009-2614(91)80094-E . [all data]

Huang, Carman, et al., 1995
Huang, J.; Carman, H.S.; Compton, R.N., Low-energy electron attachment to C-60, J. Phys. Chem., 1995, 99, 6, 1719, https://doi.org/10.1021/j100006a013 . [all data]

Jaffke, Illenberger, et al., 1994
Jaffke, T.; Illenberger, E.; Lezius, M.; Matejcik, S.; Smith, D.; Mark, T.D., Formation of C60(-) and C70(-) by Free Electron Capture - Activation Energy and Effect of the Internal Energy on Lifetime, Chem. Phys. Lett., 1994, 226, 1-2, 213, https://doi.org/10.1016/0009-2614(94)00704-7 . [all data]

Palpant, Otake, et al., 1999
Palpant, B.; Otake, A.; Hayakawa, F.; Negishi, Y.; Lee, G.H.; Nakajima, A.; Kaya, K., Photoelectron spectroscopy of sodium-coated C-60 and C-70 cluster anions, Phys. Rev. B: Cond. Matt., 1999, 60, 7, 4509-4512, https://doi.org/10.1103/PhysRevB.60.4509 . [all data]

Palpant, Negishi, et al., 2001
Palpant, B.; Negishi, Y.; Sanekata, M.; Miyajima, K.; Nagao, S.; Judai, K.; Rayner, D.M.; Simard, B.; Hackett, P.A.; Nakajima, A.; Kaya, K., Electronic and geometric properties of exohedral sodium- and gold-fullerenes, J. Chem. Phys., 2001, 114, 19, 8459-8466, https://doi.org/10.1063/1.1366641 . [all data]

Chen, Ma, et al., 1997
Chen, G.; Ma, S.; Cooks, R.G.; Bronstein, H.E.; Best, M.D.; Scott, L.T., Electron Affinities and C60 Anion Clusters of Certain Bowl-shaped Polycyclic Aromatic Hydrocarbons, J. Mass Spectrom., 1997, 32, 12, 1305, https://doi.org/10.1002/(SICI)1096-9888(199712)32:12<1305::AID-JMS590>3.0.CO;2-W . [all data]

Yang, Pettiette, et al., 1987
Yang, S.H.; Pettiette, C.L.; Conceicao, J.; Cheshnovsky, O.; Smalley, R.E., UPS of Buckminsterfullerene and other Large Clusters of Carbon, Chem. Phys. Lett., 1987, 139, 3-4, 233, https://doi.org/10.1016/0009-2614(87)80548-1 . [all data]

Muigg, Scheier, et al., 1996
Muigg, D.; Scheier, P.; Becker, K.; Mark, T.D., Measured appearance energies of C_n⁺ (3 ≤ n ≤ 10) fragment ions produced by electron impact on C₆₀, J. Phys. B:, 1996, 29, 5193. [all data]

SaiBaba, LakshmiNarasimhan, et al., 1995
SaiBaba, M.; LakshmiNarasimhan, T.S.; Balasubramanian, R.; Mathews, C.K., Ionization and fragmentation of C₆₀: An electron impact ionization study, J. Phys. Chem., 1995, 99, 3020. [all data]

Scheier, Dunser, et al., 1994
Scheier, P.; Dunser, B.; Worgotter, R.; Lezius, M.; Robl, R.; Mark, T.D., Appearance and ionization energies of singly, doubly and triply charged C₆₀ and its fragment ions produced by electron impact ionization, Int. J. Mass Spectrom. Ion Processes, 1994, 138, 77. [all data]

Beck, Weis, et al., 1994
Beck, R.D.; Weis, P.; Brauchle, G.; Kappes, M.M., Mechanistic aspects of fullerene coalescence upon ultraviolet laser desorption from thin films, J. Chem. Phys., 1994, 100, 262. [all data]

SaiBaba, LakshmiNarasimhan, et al., 1993
SaiBaba, M.; LakshmiNarasimhan, T.S.; Balasubramanian, R.; Mathews, C.K., Electron impact ionisation of fullerenes: appearance energies of C₆₀⁺, C₂₆₀⁺ and C₃₆₀⁺, Int. J. Mass Spectrom. Ion Processes, 1993, 125, R1. [all data]

Yoo, Ruscic, et al., 1992
Yoo, R.K.; Ruscic, B.; Berkowitz, J., Vacuum ultraviolet photoionization mass spectrometric study of C₆₀, J. Chem. Phys., 1992, 96, 911. [all data]

SaiBaba, LakshmiNarasimhan, et al., 1992
SaiBaba, M.; LakshmiNarasimhan, T.S.; Balasubramanian, R.; Mathews, C.K., Appearance potential and electron impact ionisation cross-section of C₆₀, Int. J. Mass Spectrom. Ion Processes, 1992, 114, R1. [all data]

Hertel, Steger, et al., 1992
Hertel, I.V.; Steger, H.; DeVries, J.; Weisser, B.; Menzel, C.; Kamke, B.; Kamke, W., Giant plasmon excitation in free C₆₀ and C₇₀ molecules studied by photoionization, Phys. Rev. Lett., 1992, 68, 784. [all data]

DeVries, Steger, et al., 1992
DeVries, J.; Steger, H.; Kamke, B.; Menzel, C.; Weisser, B.; Kamke, W.; Hertel, I.V., Single-photon ionization of C₆₀- and C₇₀-fullerene with synchrotron radiation; Determination of the ionization potential of C₆₀, Chem. Phys. Lett., 1992, 188, 159. [all data]

Zimmerman and Eyler, 1991
Zimmerman, J.A.; Eyler, J.R., 'Magic number' carbon clusters: Ionization potentials and selective reactivity, J. Chem. Phys., 1991, 94, 3556. [all data]

McElvany and Bach, 1991
McElvany, S.W.; Bach, S.B.H., First and second ionization potentials and reactions of C₆₀ and related clusters, Proceedings of the 39th ASMS Conference on Mass Spectrometry and Allied Topics, 1991, 39, 422. [all data]

Lichtenberger, Jatko, et al., 1991
Lichtenberger, D.L.; Jatko, M.E.; Nebesny, K.W.; Ray, C.D.; Huffman, D.R.; Lamb, L.D., The ionization of the carbon sixty-atom molecule in the gas phase and in thin solid films, Mater. Res. Soc. Symp. Proc., 1991, 206, 673. [all data]

Lichtenberger, Nebesny, et al., 1991
Lichtenberger, D.L.; Nebesny, K.W.; Ray, C.D.; Huffman, D.R.; Lamb, L.D., Valence and core photoelectron spectroscopy of C₆₀, buckminsterfullerene, J. Am. Chem. Soc., 1991, 176, 203. [all data]

Worgotter, Dunser, et al., 1996
Worgotter, R.; Dunser, B.; Scheier, P.; Mark, T.D.; Foltin, M.; Klots, C.E.; Laskin, J.; Lifshitz, C., Self-consistent determination of fullerene binding energies BE(C_n⁺ - C₂), n = 58,...,44, J. Chem. Phys., 1996, 104, 1225. [all data]

Foltin, Lezius, et al., 1993
Foltin, M.; Lezius, M.; Scheier, P.; Mark, T.D., On the unimolecular fragmentation of C₆₀⁺ fullerene ions: The comparison of measured and calculated breakdown patterns, J. Chem. Phys., 1993, 98, 9624. [all data]

Notes

Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References

• Symbols used in this document:
  

  AE	Appearance energy
  EA	Electron affinity
  Ttrs	Temperature of phase transition
  ΔHtrs	Enthalpy of phase transition
  ΔStrs	Entropy of phase transition
  ΔsubH	Enthalpy of sublimation
  ΔsubH°	Enthalpy of sublimation at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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