An ab initio study of H2 interaction with the Pu (1 0 0) surface

Physica B: Condensed Matter

Volumn 366, Issue 1-4, 2005, Pages 95-109

  Huda, M N ^a   Ray, A K ^a  

^a UNIVERSITY OF TEXAS AT ARLINGTON   (United States)

Author keywords

Actinides; Density functional theory; Hydrogen molecule; Molecular and dissociative adsorptions; Plutonium surface; Reaction barrier

Indexed keywords

ACTINIDES; ACTIVATION ENERGY; APPROXIMATION THEORY; DISSOCIATION; FERMI LEVEL; HYDROGEN; PLUTONIUM; PROBABILITY DENSITY FUNCTION; REACTION KINETICS;

DENSITY FUNCTIONAL THEORY; HYDROGEN MOLECULES; MOLECULAR AND DISSOCIATIVE ADSORPTIONS; PLUTONIUM SURFACES; REACTION BARRIERS;

ADSORPTION;

EID: 23444450908     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2005.05.036     Document Type: Article

References (62)

1. P. Söderlind, O. Eriksson, B. Johansson, J.M. Wills, and A.M. Boring Nature 374 1995 524
2. J.J. Katz, G.T. Seaborg, and L.R. Morss The Chemistry of the Actinide Elements 1986 Chapman & Hall London
3. L.R. Morss J. Fuger Transuranium Elements: A Half Century 1992 American Chemical Society Washington, DC
4. L.R. Morss Mater. Res. Soc. Symp. Proc. 802 2004 DD4.1.1
5. K.K.S. Pillay, K.C. Kim, (Eds.), Plutonium Futures - The Science, American Institute of Physics Conference Proceedings, 532 (2000).
6. G. D. Jarvinen, (Ed.), Plutonium Futures - The Science, American Institute of Physics Conference Proceedings, 673, 2003.
7. A.M. Boring, and J.L. Smith Plutonium condensed-matter physics: a survey of theory and experiment Challenges in Plutonium Science vol. 1, no. 26 2000 Los Alamos Science p. 90
8. D. Hoffman (Ed.), Advances in Plutonium Chemistry 1967-2000, American Nuclear Society, La Grange, Illinois and University Research Alliance, Amarillo, TX, 2002.
9. N.J. Curro, and L. Morales Mater. Res. Soc. Symp. Proc. 802 2004 53
10. O. Eriksson, Y.-G. Hao, B.R. Cooper, G.W. Fernando, L.E. Cox, J.W. Ward, and A.M. Boring Phys Rev. B 43 1991 4590
11. Y.-G. Hao, O. Eriksson, G.W. Fernando, and B.R. Cooper Phys. Rev. B 43 1991 9467
12. B.R. Cooper, O. Eriksson, Y.-G. Hao, G.W. Fernando, in Ref. [2], p. 365.
13. A.K. Ray, and J.C. Boettger Eur. Phys. J. B 53 2002 429
14. T. Gouder J. Alloys Comp. 271-273 1998 841
15. T. Gouder J. El. Spec. Rel. Phenom. 101-103 1999 419
16. T. Gouder, L. Havela, F. Wastin, and J. Rebizant Eur. Phys. Lett. 55 2001 705
17. G. Lee, and E.W. Plummer Phys. Rev. B 51 1995 7250
18. D.T. Larson, and K.M. Motyl J. El. Spec. Rel. Phenom. 50 1990 67
19. J.M. Haschke, A.E. Hodges Jr., and R.L. Lucas J. Less Com. Met. 133 1987 155
20. J.M. Haschke G. Meyer L.R. Morss Synthesis of Lanthanide and Actinide Compounds 1991 Kluwer Academic Publishers Dordrecht
21. J.W. Ward, and J.M. Haschke K.A. Gschneider Jr. L. Eyring G. Choppin G.H. Lander Handbook on the Physics and Chemistry of Rare Earths vol. 18 1994 Elsevier Science Publishing Amsterdam
22. J.L. Stakebake J. Alloys Comp. 187 1992 271
23. J.M. Haschke, T.H. Allen, and J.L. Stakebake J. Alloys Comp. 243 1996 23
24. J.M. Haschke, T.H. Allen, and L.A. Morales J. Alloys. Comp. 314 2001 78
25. G.W. McGillivray, I.M. Findlay, R.M. Harker, I.D. Trask in Ref. [5], p. 167.
26. J.P. Perdew P. Ziesche H. Eschrig Electronic Structure of Solids 1991 Akademie Verlag Berlin
27. J.P. Perdew, K. Burke, and Y. Wang Phys. Rev. B 54 1996 16,533
28. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
29. P. Hohenberg, and W. Kohn Phys. Rev. B 136 1964 864
30. W. Kohn, and L.J. Sham Phys. Rev. A 140 1965 1133
31. S.B. Trickey Density Functional Theory for Many Fermion Systems 1990 Academic San Diego
32. R.M. Dreizler, and E.K.U. Gross Density Functional Theory: An Approach to Quantum Many Body Problem 1990 Springer Berlin
33. J.F. Dobson G. Vignale M.P. Das Electronic Density Functional Theory - Recent Progress and New Directions 1998 Plenum New York
34. X. Wu, Density functional theory applied to d- and f-electron systems, Ph. D. Dissertation, The University of Texas, Arlington, 2001.
35. X. Wu, and A.K. Ray Phys. Rev. B 65 2002 085403
36. X. Wu, and A.K. Ray Physica B 293 2001 362
37. X. Wu, and A.K. Ray Physica B 301 2001 359
38. X. Wu, and A.K. Ray Eur. Phys. J. B 19 2001 345
39. M.N. Huda, and A.K. Ray Eur. Phys. J. B 40 2004 337
40. M.N. Huda, and A.K. Ray Physica B 352 2004 5
41. M.N. Huda, A relativistic density functional study of atomic and molecular adsorptions on actinide surfaces, Ph. D. Dissertation, The University of Texas, Arlington, 2004.
42. B. Delley J. Chem. Phys. 92 1990 508
43. B. Delley Int. J. Quant. Chem. 69 1998 423
44. B. Delley J. Chem. Phys. 113 2000 7756
45. A. Kessi, and B. Delley Int. J. Quant. Chem. 68 1998 135
46. A. Landa, P. Söderlind, and A. Ruban J. Phys.: Condens. Matter 15 2003 L371
47. P. Söderlind, A. Landa, and B. Sadigh Phys. Rev. B 66 2002 205109
48. P. Soderlind, and A. Landa Modelling Simul. Mater. Sci. Eng. 11 2003 851
49. L. Vitos, J. Kollar, and H.L. Skriver Phys. Rev. B 55 1997 4947
50. J. Kollar, L. Vitos, and H.L. Skriver Phys. Rev. B 55 1997 15353
51. K.N. Kudin, G.E. Scuseria, and R.L. Martin Phys. Rev. Lett. 89 2002 266402
52. W.J. Hehre, L. Radom, P.v.R. Schleyer, and J.A. Pople Ab Initio Molecular Orbital Theory 1986 Wiley New York
53. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
54. M.N. Huda, and A.K. Ray Int. J. Quant. Chem. 102 2005 98
55. M.N. Huda, and A.K. Ray Eur. Phys. J. B 131 2005 43
56. A.K. Ray, and J.C. Boettger Phys. Rev. B 70 2004 085418
57. J.C. Boettger, A.K. Ray, Int. J. Quant. Chem., accepted for publication.
58. X. Wu, A.K. Ray, Phys. Rev. B, 2005, to appear.
59. R.S. Mulliken J. Chem. Phys. 23 1955 1833, 1841, 2343
60. Y. Wang, and Y. Sun J. Phys.: Condens. Matter 12 2000 L311
61. A.V. Postnikov, and V.P. Antropov Comp. Mater. Sci. 17 2000 438
62. J.C. Boettger Int. J. Quant. Chem. 95 2003 380