Magic alkali-fullerene compound clusters of extreme thermal stability

Journal of Chemical Physics

Volumn 125, Issue 19, 2006, Pages

  Enders, A ^a   Malinowski, N ^a,d   Ievlev, D ^a,e   Zurek, E ^a   Autschbach, J ^b   Kern, K ^a,c  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b UNIVERSITY AT BUFFALO   (United States)

^c EPFL   (Switzerland)

^d CENTRAL LABORATORY OF PHOTOPROCESSES   (Bulgaria)

^e UNIVERSITY OF LEUVEN   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

INTERMOLECULAR VAN DER WAALS INTERACTION; MAGIC ALKALI-FULLERENE COMPOUND CLUSTERS; METAL ATOMS;

ENTROPY; GIBBS FREE ENERGY; PROBABILITY DENSITY FUNCTION; THERMODYNAMIC STABILITY; VAN DER WAALS FORCES;

FULLERENES;

EID: 33845340821     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2400027     Document Type: Article

References (22)

1. C. L. Cleveland and U. Landman, J. Chem. Phys. 94, 7376 (1991).
2. T. P. Martin, Phys. Rep. 273, 199 (1996).
3. W. A. de Heer, Rev. Mod. Phys. 65, 611 (1993).
4. W. D. Knight, K. Clemenger, W. A. de Heer, W. A. Saunders, M. Y. Chou, and M. L. Cohen, Phys. Rev. Lett. 52, 2141 (1984).
5. O. Echt, K. Sattler, and E. Recknagel, Phys. Rev. Lett. 47, 1121 (1981).
6. I. A. Harris, R. S. Kidwell, and J. A. Northby, Phys. Rev. Lett. 53, 2390 (1984).
7. D. E. Bergeron, P. J. Roach, A. W. Castleman, Jr., N. O. Jones, and S. N. Khanna, Science 307, 231 (2005).
8. A. F. Hebard, M. J. Rosseinsky, R. C. Haddon, D. W. Murphy, S. H. Glarum, T. T. M. Palstra, A. P. Ramirez, and A. R. Kortan, Nature 350, 600 (1991).
9. M. Baenitz, M. Heinze, K. Luders, H. Werner, R. Schlogl, M. Weiden, G. Sparn, and F. Steglich, Solid State Commun. 96, 539 (1995).
10. U. Zimmermann, N. Malinowski, U. Näher, S. Frank, and T. P. Martin, Phys. Rev. Lett. 72, 3542 (1994).
11. T. P. Martin, N. Malinowski, U. Zimmermann, U. Näher, and H. Schaber, J. Chem. Phys. 99, 4210 (1993).
12. W. Branz, N. Malinowski, A. Enders, and T. P. Martin, Phys. Rev. B 66, 094107 (2002).
13. T. P. Martin, Phys. Rep. 95, 167 (1983).
14. W. Branz, The Structure of (C60) n Clusters., PhD thesis, University of Stuttgart, 2001.
15. D. N. Ievlev, A. Kuster, A. Enders, N. Malinowski, H. Schaber, and K. Kern, Rev. Sci. Instrum. 74, 3031 (2003).
16. J. Borggreen, K. Hansen, F. Chandezon, T. Dössing, M. Elhajal, and O. Echt, Phys. Rev. A 62, 013202 (2000).
17. M. Schmidt, J. Donges, T. Hippler, and H. Haberland, Phys. Rev. Lett. 90, 103401 (2003).
18. K.-M. Ho, A. A. Shvartsburg, B. Pan, Z.-Y. Lu, C.-Z. Wang, J. G. Wacker, J. L. Fye, and M. F. Jarrold, Nature 392, 582 (1998).
19. S. Prasalovich, K. Hansen, M. Kjellberg, V. N. Popok, and E. E. B. Campbell, J. Chem. Phys. 123, 084317 (2005).
20. See EPAPS Document No. E-JCPSA6-125-022645 for a description of the computational details. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).
21. BEM is the total binding energy per metal atom. The (C60) 2 Ban clusters exhibited ionic bonding due to a charge transfer from the Ba 6s to the unoccupied C60 molecular orbitals (BEMionic), covalent bonding between the Ba 5d and C60 - π* orbitals (BEMcovalent) and metal-metal bonding between the Ba atoms (BEMBa-Ba). Also, the C60 's did not retain icosahedral symmetry in the optimized clusters (BEMgeo). BEMgeo and (BEMBa-Ba) were found to be small, and a systematic trend could not be observed. In a latter publication it will be shown that the GFM/BEM give a means to globally compare the fragmentation energies of the clusters.
22. L. Gagliardi, J. Am. Chem. Soc. 124, 8757 (2002).