Abstract
Based on the ab initio electronic structure calculations the picture of ferromagnetism in polimerized C60 is proposed which seems to explain the whole set of controversial experimental data. We have demonstrated that, in contrast with cubic fullerene, in rhombohedral C60 the segregation of iron atoms is energetically unfavorable which is a strong argument in favor of intrinsic character of carbon ferromagnetism which can be caused by vacancies with unpaired magnetic electrons. It is shown that: (i) energy formation of the vacancies in the rhombohedral phase of C60 is essentially smaller than in the cubic phase, (ii) there is a strong ferromagnetic exchange interactions between carbon cages containing the vacancies, (iii) presence of iron impurities can diminish essentially the formation energy of intrinsic defects, and (iv) the fusion of the magnetic single vacancies into nonmagnetic bivacancies is energetically favorable. The latter can explain a fragility of the ferromagnetism.
Similar content being viewed by others
References
J.D.M. Coey, M. Venkatesan, C.B. Fitzgerald, A.P. Douvalis, I.S. Sanders, Nature 420, 156 (2002)
E. Coronado, J.R. Galán-Mascarós, C.J. Gómes-Garsía, V. Laukhin, Nature 408, 447 (2000)
T.W. Odom, J.L. Huang, C.L. Cheung, C.M. Lieber, Science 290, 1549 (2000)
L. Krusin-Elbaum, D.M. Newns, H. Zeng, V. Derycke, J.Z. Sun, R. Sandstrom, Nature 431, 672 (2004)
D.M. Edwards, M.I. Katsnelson, J. Phys.: Condens. Matter 18, 7209 (2006)
T.L. Makarova, B. Sundqvist, P. Esquinazi, Y. Kopelevich, P. Scharff, V.A. Davydov, L.S. Kashevarova, A.V. Rakhmanina, Nature 413, 716 (2001)
R.A. Wood, M.H. Lewis, M.R. Lees, S.M. Bennington, M.G. Cain, N. Kitamura, J Phys: Condens Matter 14, L385 (2002)
V.N. Narozhnyi, K.-H. Müller, D. Eckert, A. Teresak, L. Duunsch, V.A. Davydov, L.S. Kashevarova, A.V. Rakhmanina, Physica B 329–233, 1217 (2003)
T.L. Makarova, B. Sundqvist, Y. Kopelevich, Synth. Met. 137, 1335 (2003)
T.L. Makarova, I.B. Zakharova, Fullerenes, Nanotubes and Carbon Nanostructures 16, 567 (2008)
T.L. Makarova, K.-H. Han, P. Esquinazi, R.R. da Silva, Y. Kopelevich, I.B. Zakharova, B. Sundqvist, Carbon 41, 1575 (2003)
T.L. Makarova, B. Sundqvist, P. Schaff, M.E. Gaevski, E. Olsson, V.A. Davydov, A.V. Rakhmanina, L.S. Kashevarova, Carbon 39, 2203 (2001)
K.-H. Han, A. Talyzin, A. Dzwilewski, T.L. Makarova, R. Höne, P. Esquinazi, D. Spemann, L.S. Dubrovinsky, Phys. Rev. B 72, 224424 (2005)
A.V. Talyzin, A. Dzwilewski, J. Nanosci. Nanotechnol. 7, 1151 (2007)
A.V. Talyzin, A. Dzwilewski, L. Dubrovinsky, A. Setzer, P. Esquinazi, Eur. Phys. J. B 55, 57 (2007)
T.L. Makarova, B. Sundqvist, P. Esquinazi, Y. Kopelevich, P. Scharff, V.A. Davydov, L.S. Kashevarova, A.V. Rakhmanina, Nature 440, 707 (2006)
N. Parkansky, B. Alterkop, R.L. Boxman, G. Leitus, O. Berkh, Z. Barkay, Y. Rosenberg, N. Eliaz, Carbon 46, 215 (2008)
K.K. Bertine, E.D. Goldberg, Science 173, 233 (1971)
W. Primak, L.H. Fuchs, Phys. Rev. 95, 22 (1954)
Y. Kaburagi, Y. Hishiyama, Carbon 36, 1671 (1998)
P. Esquinazi, A. Setzer, R. Höhne, C. Semmelhack, Y. Kopelevich, D. Spemann, T. Butz, B. Kohlistrunk, M. Lösche, Phys. Rev. B 66, 024429 (2002)
K.A. Williams, M. Tachibana, J.L. Allen, L. Grigorian, S.-C. Cheng, S.L. Fang, G.U. Sumanasekera, A.L. Loper, J.H. Williams, P.C. Eklund, Chem. Phys. Lett. 310, 31 (1999)
J. Kruusma, N. Mould, K. Jurkschat, A. Crossley, C.E. Banks, Electrochem. Commun. 9, 2330 (2007)
K. Jurkschat, X. Ji, A. Crossley, R.G. Compton, C.E. Banks, Analyst 132, 21 (2002)
R. Höhne, P. Esquinazi, Adv. Mater. 14, 753 (2002)
E.Z. Kurmaev, S.N. Shamin, K.M. Kolobova, S.V. Shulepov, Carbon 24, 249 (1985)
J. Barzola-Quiquia, R. Höhne, M. Rothermel, A. Setzer, P. Esquinazi, V. Heera, Eur. Phys. J. B 1, 127 (2008)
R. Sielemann, Y. Kobayashi, Y. Yoshida, H.P. Gunnlaugsson, G. Weyer, Phys. Rev. Lett. 101, 137206 (2008)
A. Kumar, D.K. Avasthi, J.C. Pivin, A. Tripathi, F. Singh, Phys. Rev. B 74, 153409 (2006)
A. Kumar, D.K. Avasthi, J.C. Pivin, R.M. Papaléo, A. Tripathi, F. Singh, I. Sulania, J. Nanosci. Nanotechnol. 7, 2201 (2007)
P. Esquinazi, D. Spemann, R. Höhne, A. Setzer, K.-H. Han, T. Butz, Phys. Rev. Lett. 91, 227201 (2003)
H. Ohldag, T. Tyliszczak, R. Höhne, D. Spemann, P. Esquinazi, M. Ungureanu, T. Butz, Phys. Rev. Lett. 98, 187204 (2007)
V.E. Antonov, I.O. Bashkin, S.S. Khasanov, A.P. Moravsky, Y.G. Morozov, Y.M. Shulga, Y.A. Osipyan, E.G. Ponyatovsky, J. Alloys Compd. 330–333, 365 (2002)
D.V. Konarev, S.S. Khasanov, A. Otsuka, G. Saito, R.N. Lyubovskaya, J. Am. Chem. Soc. 128, 9292 (2006)
D. Takagi, Y. Homma, H. Hibino, S. Suzuki, Y. Kobayashi, Nano Lett. 6, 2639 (2006)
W. Zhou, Z. Han, J. Wang, Y. Zhang, Z. Jin, X. Sun, Y. Zhang, C. Yan, Y. Li, Nano Lett. 6, 2987 (2006)
O.V. Yazyev, A. Pasquarello, Phys. Rev. Lett. 100, 156102 (2008)
D.W. Boukhvalov et al., Phys. Rev. B 69, 115425 (2004)
V. Lavrentiev, H. Abe, S. Naramoto, S. Sakai, K. Narumi, Chem. Phys. Lett. 424, 101 (2006)
O.E. Kvyatkovskii, I.B. Zakharova, A.L. Shelankov, T.L. Makarova, Phys. Rev. B 72, 214426 (2005)
Y.-H. Kim, J. Choi, K.J. Chang, Phys. Rev. B 68, 125420 (2003)
Y.-H. Hu, E. Ruckenstein, J. Chem. Phys. 119, 10073 (2003)
A.N. Androtis, M. Menon, R.M. Sheez, Phys. Rev. Lett. 90, 026801 (2003)
P.O. Lehtinen, A.S. Foster, Y. Ma, A.V. Krasheninnikov, R.M. Niemien, Phys. Rev. Lett. 93, 187202 (2004)
E.J. Duplock, M. Scheffler, P.J.D. Lindan, Phys. Rev. Lett. 92, 225502 (2004)
O.V. Yazyev, L. Helm, Phys. Rev. B 75, 125408 (2007)
E. Artacho, J.D. Gale, A. Garsia, J. Junquera, R.M. Martin, P. Orejon, D. Sanchez-Portal, J.M. Soler, SIESTA, Version 1.3 (2004)
J.M. Soler, E. Artacho, J.D. Gale, A. Garsia, J. Junquera, P. Orejon, D. Sanchez-Portal, J. Phys.: Condens. Matter. 14, 2745 (2002)
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1976)
H.J. Monkhorst, J.D. Park, Phys. Rev. B 13, 5188 (1976)
S. Satapathy, V.P. Antropov, O.K. Andersen, O. Jepsen, O. Gunnarsson, A.I. Liechtenstein, Phys. Rev. B 46, 1773 (1992)
M. Núñez-Regueiro, L. Marques, J.-L.Hondeau, O. Béthoux, M. Perroux, Phys. Rev. Lett. 74, 278 (1995)
L. Pisani, B. Montanari, N.M. Harrison, New J. Phys. 10, 033002 (2008)
J.M. Carlson, M. Scheffler, Phys. Rev. Lett. 96, 046806 (2006)
S.S. Datta, D.R. Strachan, S.M. Khamis, A.T.C. Johnson, Nano Lett. 8, 1912 (2008)
S. Yang, M. Yoon, E. Wang, Z. Zhang, J. Chem. Phys. 129, 134707 (2008)
Y. Zhao, Y.-H. Kim, A.C. Dillon, M.J. Heben, S.B. Zhang, Phys. Rev. Lett. 94, 155504 (2005)
E.V. Tat’yanin, A.G. Lyapin, V.V. Mukhamadiarov, V.V. Brazhkin, A.L. Valiliev, J. Phys.: Condens. Matter 17, 249 (2005)
V.V. Brazhkin, V.L. Solozhenko, V.I. Bugakov, S.N. Dub, O.O. Kurakevych, M.V. Kondrin, A.G. Lyapin, J. Phys.: Condens. Matter 19, 236209 (2007)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Boukhvalov, D., Katsnelson, M. Defect-induced ferromagnetism in fullerenes. Eur. Phys. J. B 68, 529–535 (2009). https://doi.org/10.1140/epjb/e2009-00119-2
Received:
Revised:
Published:
Issue Date:
DOI: https://doi.org/10.1140/epjb/e2009-00119-2