Sodium atoms and clusters on graphite by density functional theory

Physical Review B - Condensed Matter and Materials Physics

Volumn 69, Issue 20, 2004, Pages

  Rytkonen K ^a   Akola, J ^b   Manninen, M ^a  

^a UNIVERSITY OF JYVÄSKYLÄ   (Finland)

^b FORSCHUNGSZENTRUM JÜLICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

GRAPHITE; SODIUM;

ARTICLE; ATOM; BINDING AFFINITY; CHEMICAL BINDING; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY; MOLECULAR INTERACTION;

EID: 42749101047     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.69.205404     Document Type: Article

References (40)

1. J.-C. Charlier, X. Gonze, and J.-P. Michenaud, Phys. Rev. B 43, 4579 (1991).
2. J.-C. Charlier, J.-P. Michenaud, and X. Gonze, Phys. Rev. B 46, 4531 (1992).
3. J.C. Boettger, Phys. Rev. B 55, 11 202 (1997).
4. K.R. Kganyago and P.E. Ngoepe, Phys. Rev. B 68, 205111 (2003).
5. M.R.C. Hunt and R.E. Palmer, Philos. Trans. R. Soc. London, Ser. A 356, 231 (1998).
6. J.D. White, J. Cui, M. Strauss, R.D. Diehl, F. Ancilotto, and F. Toigo, Surf. Sci. 307-309, 1134 (1994).
7. F. Ancilotto and F. Toigo, Phys. Rev. B 47, 13 713 (1993).
8. D. Lamoen and B.N.J. Persson, J. Chem. Phys. 108, 3332 (1998).
9. M. Breitholtz, T. Kihlgren, S.-Å. Lindgren, and L. Waldén, Phys. Rev. B 66, 153401 (2002).
10. E. Cheng, M.W. Cole, W.F. Saam, and J. Treiner, Phys. Rev. Lett. 67, 1007 (1991).
11. Z.P. Hu and A. Ignatiev, Phys. Rev. B 30, 4856 (1984).
12. M. Breitholtz, T. Kihlgren, S.-Å. Lindgren, H. Olin, E. Wahlström, and L. Waldén, Phys. Rev. B 64, 073301 (2001).
13. M. Breitholtz, T. Kihlgren, S.-Å. Lindgren, and L. Waldén, Phys. Rev. B 67, 235416 (2003).
14. Z.P. Hu, N.J. Wum, and A. Ignatiev, Phys. Rev. B 33, 7683 (1986).
15. M.R.C. Hunt, P.J. Durston, and R.E. Palmer, Surf. Sci. 364, 266 (1996).
16. N.J. Wu and A. Ignatiev, J. Vac. Sci. Technol. 20, 896 (1982).
17. Z.Y. Li, K.M. Hock, and R.E. Palmer, Phys. Rev. Lett. 67, 1562 (1991).
18. R.E. Palmer, S. Pratontep, and H.-G. Boyen, Nat. Mater. 2, 443 (2003).
19. L. Lou, L. Österlund, and B. Hellsing, J. Chem. Phys. 112, 4788 (2000).
20. D.M. Duffy and J.A. Blackman, Surf. Sci. 415, L1016 (1998).
21. D.M. Duffy and J.A. Blackman, Phys. Rev. B 58, 7443 (1998).
22. J.-F. Gal, P.-C. Maria, M. Decouzon, O. Mó, M. Yáñes, and J.L.M. Abboud, J. Am. Chem. Soc. 125, 10394 (2003).
23. O. Hjortstam, J.M. Wills, B. Johansson, and O. Eriksson, Phys. Rev. B 58, 13191 (1998).
24. I. Moullet, Surf. Sci. 331-333, 697 (1995).
25. F. Hagelberg, P. Scheier, B. Marsen, M. Lonfat, and K. Sattler, J. Mol. Struct.: THEOCHEM 529, 149 (2000).
26. F. Hagelberg, C. Xiao, B. Marsen, M. Lonfat, P. Scheier, and K. Sattler, Eur. Phys. J. D 16, 37 (2001).
27. D.C. Sorescu, K.D. Jordan, and P. Avouris, J. Phys. Chem. 105, 11227 (2001).
28. P. Giannozzi, R. Car, and G. Scoles, J. Chem. Phys. 118, 1003 (2003).
29. Y. Ferro, F. Marinelli, and A. Allouche, J. Chem. Phys. 116, 8124 (2002).
30. CPMD V3.5 Copyright IBM Corp 1990-2002, Copyright MPI für Festkörperforschung Stuttgart 1997-2001.
31. cut = 2.3 a.u.) without nonlinear core corrections.
32. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
33. A. Alavi, J. Kohanoff, M. Parrinello, and D. Frenkel, Phys. Rev. Lett. 73, 2599 (1994). The finite temperature functional used can cause small changes in the adsorbate geometries found with the zero-temperature functional.
34. H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13, 5188 (1976).
35. Especially the distance from the surface is sensitive to the number of graphene layers. For two graphene layers the distance is 0.16 Å (6.6%) larger than for three and four layers.
36. This system corresponds to a (4 × 4) Na monolayer in terms of coverage.
37. 3.
38. The value of charge transfer can depend on the method used for its determination. We use the same method as the previous studies on alkali-HOPG systems (Refs. 6-8).
39. Ph. Lambin and J.P. Vigneron, Phys. Rev. B 29, 3430 (1984).
40. J. Roques, F. Calvo, F. Spiegelman, and C. Mijoule, Phys. Rev. B 68, 205412 (2003).