Lithium adsorption on graphite from density functional theory calculations

Journal of Physical Chemistry B

Volumn 110, Issue 30, 2006, Pages 14832-14841

  Valencia, Felipe ^a   Romero, Aldo H ^b   Ancilotto, Francesco ^a   Silvestrelli, Pier Luigi ^a  

^a UNIVERSITY OF PADOVA   (Italy)

^b DEPARTAMENTO DE FÍSICA   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; BINDING ENERGY; GRAPHITE; LITHIUM; POSITIVE IONS; PROBABILITY DENSITY FUNCTION;

EXCHANGE-CORRELATION ENERGY; LOCAL SPIN DENSITY APPROXIMATION (LSDA); PLANE WAVES; SURFACE CELLS;

SURFACE REACTIONS;

EID: 33748367462     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp062126+     Document Type: Article

References (66)

1. Jungblut, B.; Hoinkis, E. Phys. Rev. B 1989, 40, 10810.
2. Hu, Z. P.; Ignative, A. Phys. Rev. B 1984, 30, 4856.
3. Dresselhaus, M. S.; Dresselhaus, G. Adv. Phys. 1981 30, 139.
4. Woo, K. C.; Mertwoy, H.; Fischer, J. E.; Kamitakahara, W. A.; Robinson D. S. Phys. Rev. B 1983, 27, 7831.
5. Di Vincenzo, D. P.; Mele, E. J. Phys. Rev. Lett. 1984, 55, 52.
6. Nagaura, T. Prog. Batteries Sol. Cells 1990, 9, 209.
7. Tarascon, J.-M.; Armand, M. Nature 2001, 414, 359.
8. Caragiu, M.; Finberg, S. J. Phys: Condens. Matter 2004, 17, R995.
9. Pivetta, M.; Patthey, F.; Barke, I.; Hövel, H.; Delley, B.; Schneider, W.-D. Phys. Rev. B 2005, 71, 165430.
10. Ferralis, N.; Pussi, K.; Finberg, S. E.; Smerdon, J.; Lindroos, M.; Mc. Grath, R.; Diehl, R. D. Phys. Rev. B 2004, 70, 245407.
11. Kahntha, M.; Cordero, N. A.; Molina, L. M.; Alonso, J. A.; Grifalco, L. A. Phys. Rev. B 2004, 70, 125422.
12. Rytknönen, K.; Akola, J.; Manninen, M. Phys. Rev. B 2004, 69, 205404.
13. Breitholtz, M.; Kihlgren, T.; Lindgren, S.-Å; Walldén, L. Phys. Rev. B 2003, 67, 235416.
14. Breitholtz, M.; Kihlgren, T.; Lindgren, S.-Å; Walldén, L. Phys. Rev. B 2002, 66, 153401.
15. Lou, L.; Österlund, L.; Hellsing, B. J. Chem. Phys. 2000, 112, 4788.
16. Bennich, P.; Puglia, C.; Brühwiler, P. A.; Nilsson, A.; Maxwell, A. J.; Sandell, A.; Märtensson, N.; Rudolf, P. Phys. Rev. B 1999, 59, 8292.
17. Sandell, A.; Brühwiler, P. A.; Nilsson, A.; Bennich, P.; Rudolf, P. ; Märtensson, N. Surf. Sci. 1999, 429, 309.
18. Hjorstam, O.; Wills, J. M.; Johansson, B.; Eriksson, O. Phys. Rev. B 1998, 58, 13191.
19. Österlund, L.; Chakarov, D. V.; Kasemo, B. Surf. Sci. 1999, 420, 174.
20. Sandell, A.; Hjorstam, O.; Nilsson, A.; Brühwiler, P. A.; Eriksson, O.; Bennich, P.; Rudolf, P., Wills, J. M.; Johansson, B.; Märtensson, N. Phys. Rev. Lett. 1997, 78, 4994.
21. Hock, K. M.; Barnard, J. C.; Palmer, R. E.; Ishida, H. Phys. Rev. Lett. 1993, 71, 641.
22. Ancilotto, F.; Toigo, F. Phys. Rev. B 1993, 47, 13713.
23. Janiak, C.; Hoffmann, R.; Sjövall, P.; Kasemo, B. Langmuir 1993, 9, 3427.
24. Ishida, H.; Palmer, R. E. Phys. Rev. B 1992, 46, 15484.
25. Li, Z. Y.; Hock, K. M.; Palmer, R. E. Phys. Rev. Lett. 1991, 67, 1562.
26. Wu, N. J.; Ignatiev, A. Phys. Rev. B 1983, 28, 7288.
27. Cabria, I.; Lopez, M. J.; Alonso, J. A. J. Chem. Phys. 2005, 123, 204721.
28. White, J. D.; Cui, J.; Strauss, M.; Diehl, R. D.; Ancilotto, F.; Toigo, F. Surf. Sci. 1994, 307-309 1134.
29. Zhu, Z. H.; Lu, G. Q.; Wang F. Y. J. Phys. Chem. B 2005, 109, 7923.
30. Kurita, N. Carbon 2000, 38, 65.
31. Dubot, P.; Cenedese, P. Phys. Rev. B 20001, 63, 241402.
32. Shimizu, A.; Tachikawa, H. J. Phys. Chem. Solids 2003, 64, 807.
33. Constance, B. E. F.; Rao, B. K. In Clusters and nano-assemblies: Physical and Biological systems, Proceedings of the International Symposium, Richmond, VA, Nov. 10-13, 2003; Jena, P., Khanna, S. N., Rao B. K., Eds.; World Scientific Publishing Co.: Singapore, 2005.
34. Zhu, Z. H.; Lu, G. Q. Langmuir 2004, 20, 10751.
35. Zhao, J.; Buldum, A.; Han, J.; Lu, J. P. Phys. Rev. Lett. 2000, 85, 1706.
36. Meunier, V.; Kephart, J.; Roland, C.; Bernholc, J. Phys. Rev. Lett. 2002, 88, 075506.
37. Nishidate, K.; Hasegawa, M. Phys. Rev. B 2005, 71, 245418.
38. Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048.
39. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
40. von Earth, U.; Pedroza, A. C. Phys. Scripta 1985, 32, 353.
41. Louie, S. G.; Froyen, S.; Cohen, M. L. Phys. Rev. B 1982, 26, 1738.
42. Andreoni, W.; P. Giannozzi, P.; Parrinello, M. Phys. Rev. Lett. 1994, 72, 848.
43. Andreoni, W.; Giannozzi, P.; Parrinello, M. Phys. Rev. B 1995, 57, 2087.
44. Andreoni, W.; Giannozzi, P.; Armbruster, J. F.; Knupfer, M.; Fink, J. Europhys. Lett. 1996, 34, 699.
45. Vanderbilt, D. Phys. Rev. B 1990, 41 (Rapid Communication), 7892.
46. The C, Li, and Na pseudopotentials were taken from the pwscf pseudopotential library: http://www.pwscf.org/pseudo.htm. The carbon pseudopotential was generated by Bernd Meyer 2002; Li and Na pseudopotentials were generated by Axel Kohlmeyer (2005 and 2006).
47. Baroni, S.; Dal Corso, A.; de Gironcoli, S.; Giannozzi, P.; Cavazzoni, C.; Ballabio, G.; Scandolo, S.; Chiarotti, G.; Focher, P.; Pasquarello, A.; Laasonen, K.; Trave, A.; Car, R.; Marzari, N.; Kokalj, A. http://www.pwscf.org/.
48. Jansen, H. J. F.; Freeman, A. J. Phys. Rev. B 1987, 35, 8207.
49. Trickey, S. B.; Müller-Plathe, F.; Diercksen, G. H. F.; Boettger, J. C. Phys. Rev. B 1992, 45, 4460.
50. Dunlap, B. I.; Boettger, J. C. J. Phys. B: At., Mol. Opt. Phys. 1996, 29, 4907.
51. Boettger, J. C. Phys. Rev. B 1997, 55, 11202.
52. Hasegawa, M.; Nishidate, K. Phys. Rev. B 2004, 70, 205431.
53. Birch, F. Phys. Rev. 1947, 71, 809.
54. Lamoen, D.; Persson, B, N. J. J. Chem. Phys. 1998, 108, 3332.
55. Shanno, D. F. Math. Comput. 1970, 24, 647.
56. Bader, R. Atoms in Molecules: A Quantum Theory; Oxford University Press: New York, 1990.
57. Bader, R.; Henneker, W. H.; Cade, P. E. J. Chem. Phys. 1967, 46, 3341.
58. Guerra, F. C.; Handgraaf, J. W.; Baerends, E. J.; Bickelhaupt, F. M. J. Comput. Chem. 2004, 30, 189.
59. Vollmer, J. M.; Kandalam, A. K.; Curtis, L. A. J. Phys. Chem. A 2002, 106, 9533.
60. We used the method developed by Henkelman, G.; Arnaldsson, A.; Jonsson, H. Comput. Mater. Sci. 2006, in press.
61. Ma, J. C.; Dougherty, D. Chem. Rev. 1997, 97, 1303.
62. Marzari, N.; Vanderbilt D. Phys. Rev. B 1997, 56, 12847.
63. Tsuzuki, S.; Yoshida, M.; Uchimaru, T.; Mikami, M. J. Phys. Chem. A 2001, 105, 769.
64. Gal, J.-R; Maria, P.-C.; Decouzon, M.; Mó, O.; Yañez, M.; Abboud, J. L. M. J. Am. Chem. Soc. 2003, 125, 10394.
65. Gurney, R. W. Phys. Rev. 1935, 47, 479.
66. Reich, S.; Thomsen, C.; Ordejón, P. Phys. Rev. B 2002, 65, 153407.