Carbon atom adsorption on and diffusion into Fe(110) and Fe(100) from first principles

Physical Review B - Condensed Matter and Materials Physics

Volumn 71, Issue 4, 2005, Pages

  Jiang, D E ^a   Carter, Emily A ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; IRON; IRON DERIVATIVE;

ADSORPTION KINETICS; ARTICLE; ATOM; CHEMICAL BOND; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DIFFUSION; ELECTRON DIFFRACTION; ENERGY TRANSFER; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR STABILITY; PHASE TRANSITION; SURFACE PROPERTY; THEORETICAL MODEL; THERMODYNAMICS; VACUUM;

EID: 15744370733     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.045402     Document Type: Article

References (28)

1. H. Peng, T. Ristroph, G. Schurmann, G. King, J. Yoon, V. Narayanamurti, and J. Golovchenko, Appl. Phys. Lett. 83, 4238 (2003).
2. K. Nishimura, N. Okazaki, L. Pan, and Y. Nakayama, Jpn. J. Appl. Phys., Part 2 43, L471 (2004).
3. A. Schaper, H. Hou, A. Greiner, and F. Phillipp, J. Catal. 222, 250 (2004).
4. R. Anderson, The Fischer-Tropsch Synthesis (Academic Press, Orlando, FL, 1984).
5. G. Meima and P. Menon, Appl. Catal., A 212, 239 (2001).
6. H. Grabke, Carburization: A High Temperature Corrosion Phenomenon (Elsevier, Amsterdam, 1998).
7. H. Grabke, Mater. High. Temp. 17, 483 (2000).
8. H. Grabke, W. Paulitschke, G. Tauber, and H. Viefhaus, Surf. Sci. 63, 377 (1977).
9. V. Blum, A. Schmidt, W. Meier, L. Hammer, and K. Heinz, J. Phys.: Condens. Matter 15, 3517 (2003).
10. S. Kelemen and A. Kaldor, J. Chem. Phys. 75, 1530 (1981).
11. W. Arabczyk and E. Rausche, Pol. J. Chem. 70, 910 (1996).
12. D. Sorescu, D. Thompson, M. Hurley, and C. Chabalowsk, Phys. Rev. B 66, 035416 (2002).
13. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
14. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
15. G. Kresse and J. Hafner, Phys. Rev. B 48, 13 115 (1993).
16. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11 169 (1996).
17. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).
18. P. E. Blöchl, Phys. Rev. B 50, 17 953 (1994).
19. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
20. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
21. M. Methfessel and A. T. Paxton, Phys. Rev. B 40, 3616 (1989).
22. D. E. Jiang and E. A. Carter, Phys. Rev. B 67, 214103 (2003).
23. D. E. Jiang and E. A. Carter, Surf. Sci. 547, 85 (2003).
24. D. E. Jiang and E. A. Carter, Phys. Rev. B 70, 064102 (2004).
25. V. Ludsteck, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. A28, 59 (1972).
26. G. Henkelman, B. P. Uberuaga, and H. Jónsson, J. Chem. Phys. 113, 9901 (2000).
27. G. Panzner and W. Diekmann, Surf. Sci. 160, 253 (1985).
28. J. DuPlessis, P. Viljoen, and F. Bezuidenhout, Surf. Sci. 138, 26 (1984).