Non-IPR C60 solids

Journal of Chemical Physics

Volumn 130, Issue 16, 2009, Pages

  Löffler, Daniel ^a   Bajales, Noelia ^b   Cudaj, Marcus ^a   Weis, Patrick ^a   Lebedkin, Sergei ^c   Bihlmeier, Angela ^a   Tew, David P ^a   Klopper, Wim ^a   Böttcher, Artur ^a   Kappes, Manfred M ^a,c  

^a UNIVERSITY OF KARLSRUHE   (Germany)

^b UNIVERSIDAD NACIONAL DEL LITORAL   (Argentina)

^c KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BAND GAPS; ELECTRON IMPACTS; ELECTRONIC MODIFICATIONS; FULLERENE CAGES; INCIDENT IONS; INTER-MOLECULAR BONDINGS; ISOMER MIXTURES; LOW-ENERGY ION BEAMS; MASS CHANNELS; MASS SPECTROMETRIC DETECTIONS; PHOTOELECTRON SPECTRUM; THERMAL STABILITIES; TRIPLET FEATURES; ULTRAVIOLET PHOTOELECTRON SPECTRUM; VAN DER WAALS;

ATOMS; BINDING ENERGY; CAGES (MINE HOISTS); CHEMICAL MODIFICATION; CHEMICAL REACTIVITY; DENSITY FUNCTIONAL THEORY; DEUTERIUM; FULLERENES; GRAPHITE; IMPACT IONIZATION; OLIGOMERS; PHOTOELECTRON SPECTROSCOPY; PHOTOELECTRONS; PHOTOIONIZATION; PHOTONS; POLYMERS; SURFACE CHEMISTRY; THERMAL DESORPTION; THERMODYNAMIC STABILITY; VAN DER WAALS FORCES;

ISOMERS;

EID: 65149098455     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3120287     Document Type: Article

References (41)

1. W. Krätschmer, L. D. Lamb, K. Fostiropoulos, and D. R. Huffman, Nature (London) 0028-0836 347, 354 (1990). 10.1038/347354a0
2. H. W. Kroto, J. R. Heath, S. C. O'Brien, R. F. Curl, and R. E. Smalley, Nature (London) 0028-0836 318, 162 (1985). 10.1038/318162a0
3. R. Taylor, J. R. Hare, A. K. Abdul-Sada, and H. W. Kroto, J. Chem. Soc. Chem. Commun. 20, 1423 (1990). 10.1039/c39900001423 0022-4936
4. R. Taylor, J. Chem. Soc. Perkin. Trans. 2, 1992, 3
5. P. W. Fowler and D. E. Manolopoulos, An Atlas of Fullerenes (Oxford University Press, Oxford, 1995).
6. A. J. Stone and D. J. Wales, Chem. Phys. Lett. 0009-2614 128, 501 (1986). 10.1016/0009-2614(86)80661-3
7. H. W. Kroto, Nature (London) 0028-0836 329, 529 (1987). 10.1038/329529a0
8. P. W. Fowler, Contemp. Phys. 0010-7514 37, 235 (1996). 10.1080/00107519608217530
9. S. J. Austin, P. W. Fowler, D. E. Manolopoulos, and F. Zerbetto, Chem. Phys. Lett. 0009-2614 235, 146 (1995). 10.1016/0009-2614(95)00082-F
10. A. I. Podlivaev and L. A. Openov, JETP Lett. 0021-3640 81, 533 (2005). 10.1134/1.1996764
11. Y. -Z. Tan, Z. -J. Liao, Z. -Z. Qian, R. -T. Chen, X. Wu, H. Liang, X. Han, F. Zhu, S. -J. Zhou, Z. Zheng, X. Lu, S. -Y. Xie, R. -B. Huang, and L. -S. Zhen, Nature Mater. 1476-1122 7, 790 (2008). 10.1038/nmat2275
12. A. Böttcher, P. Weis, A. Bihlmeier, and M. M. Kappes, Phys. Chem. Chem. Phys. 1463-9076 6, 5213 (2004). 10.1039/b413464h
13. P. J. Benning, D. M. Poirier, N. Troullier, J. L. Martins, J. H. Weaver, R. E. Haufler, L. P. F. Chibante, and V. Smalley, Phys. Rev. B 0163-1829 44, 1962 (1991). 10.1103/PhysRevB.44.1962
14. As detected by quadruple mass filter based on eI ionization and collecting spectra of cationic species within the mass range 620-820 amu.
15. H. Ulbricht, G. Gunnarson, and T. Hertel, Phys. Rev. Lett. 0031-9007 90, 095501 (2003). 10.1103/PhysRevLett.90.095501
16. P. A. Redhead, Vacuum 0042-207X 12, 203 (1962). 10.1016/0042-207X(62) 90978-8
17. D. Löffler, Dissertation, Universität Karlsruhe, November 2008; D. Löffler in preparation.
18. M. R. Nimlos, J. Filley, and J. T. McKinnon, J. Phys. Chem. A 1089-5639 109, 9896 (2005). 10.1021/jp053441j
19. B. R. Eggen, M. I. Heggie, G. Jungnickel, C. D. Latham, R. Jones, and R. Briddon, Science 0036-8075 272, 87 (1996). 10.1126/science.272.5258.87
20. I. -H. Lee, S. Jun, H. Kim, S. Y. Kim, and Y. Lee Appl, Phys. Lett. 0370-2693 88, 0119131 (2006).
21. H. -N. Li, J. -F. Ni, L. -J. Ying, X. -X. Wang, I. Kurash, and H. -J. Qian, J. Phys.: Condens. Matter 0953-8984 19, 436223 (2007). 10.1088/0953-8984/19/43/436223
22. M. Büttner, P. Reinke, and P. Oelhafen, Surf. Sci. 0039-6028 601, 280 (2007). 10.1016/j.susc.2006.09.032
23. A. Böttcher, P. Weis, S. -S. Jester, D. Löffler, A. Bihlmeier, W. Klopper, and M. M. Kappes, Phys. Chem. Chem. Phys. 1463-9076 7, 2816 (2005). 10.1039/b505703e
24. D. Löffler, S-. S. Jester, P. Weis, A. Böttcher, and M. M. Kappes, J. Chem. Phys. 0021-9606 124, 054705 (2006). 10.1063/1.2162899
25. DFT calculations were carried out using the TURBOMOLE program (Version 5.10, 2008, TURBOMOLE GmbH, Karlsruhe, see http://www.turbomole.com). For the computation of binding energies we employed the BP86 functional with a SV(P) basis set and an empirical disperison correction.
26. A. Bihlmeier, D. P. Tew, and W. Klopper, J. Chem. Phys. 0021-9606 129, 114303 (2008). 10.1063/1.2973636
27. F.-L. Liu and J. J. Wang, J. Mol. Struct.: THEOCHEM 0166-1280 778, 105 (2006). 10.1016/j.theochem.2006.06.012
28. A. Bihlmeier and W. Klopper, Phys. Chem. Chem. Phys. 1463-9076 11, 1050 (2009). 10.1039/b814256d
29. The Kohn-Sham UP spectrum is given by the energy differences εLUMO-εi +IP, where εi are the orbital eigenvalues from a DFT calculation [BP86/SV(P)] of the cation at the geometry of the neutral and IP is the corresponding ionization potential. This is a good approximation to a UP spectrum where the dominant states are those resulting from removal of one electron, with no further excitation. For comparison with experiment, the spectra shown in Fig. 5c and 5d were shifted by 5.0 and 5.3 eV, respectively, and the Gaussian line width was chosen to give the UP peak profiles (FWHM=0.34 eV). The best fit of the experimental spectrum has been obtained after expanding the theoretical energy scale by 9%.
30. M. S. Golden, M. Kupfer, J. Fink, J. F. Armbruster, T. M. Cummins, H. A. Romberg, M. Roth, M. Sing, M. Schmidt, and E. Sohmen, J. Phys.: Condens. Matter 0953-8984 7, 8219 (1995). 10.1088/0953-8984/7/43/004
31. M. S. Dresselhaus, G. Dresselhaus, and P. Ecklund, Science of Fullerenes and Carbon Nanotubes (Academic Press, London, 1996).
32. H. F. Bettinger, B. I. Yakobson, and G. E. Scuseria, J. Am. Chem. Soc. 0002-7863 125, 5572 (2003). 10.1021/ja0288744
33. L. Goodwin, Phys. Rev. B 0163-1829 44, 11432 (1991). 10.1103/PhysRevB.44. 11432
34. P. A. Gravil M. Devel, Ph. Lambin, and X. Bouju, Phys. Rev. B 0163-1829 53, 1622 (1996). 10.1103/PhysRevB.53.1622
35. H. Liu and P. Reinke, J. Chem. Phys. 0021-9606 124, 164707 (2006). 10.1063/1.2186310
36. H. Liu, Z. Lin, L. V. Zhigilei, and V. Reinke, J. Phys. Chem. C 1932-7447 112, 4687 (2008). 10.1021/jp0775597
37. Footnote: A significant portion of the incident kinetic energy component can be converted into surface parallel motion (see Ref. 38).
38. S. -S. Jester, D. Löffler, P. Weis, A. Böttcher, and M. M. Kappes, Surf. Sci. 0039-6028 Special Issue (2009).
39. D. Löffler, P. Weis, A. Böttcher, and M. M. Kappes, J. Phys. Chem. C 1932-7447 111, 17743 (2007). 10.1021/jp070394h
40. D. Löffler, S. -S. Jester, P. Weis, A. Böttcher, and M. M. Kappes, J. Chem. Phys. 0021-9606 125, 224705 (2006). 10.1063/1.2402161
41. E. Kolodney, B. Tsipinyuk, and A. Budrevich, J. Chem. Phys. 0021-9606 102, 9263 (1995). 10.1063/1.469235