Abstract.
Oxygen adsorptions on \(\delta \)-Pu (100) and (111) surfaces have been studied at both non-spin-polarized and spin-polarized levels using the generalized gradient approximation of density functional theory (GGA-DFT) with Perdew and Wang (PW) functionals. The center position of the (100) surface is found to be the most favorable site with chemisorption energies of 7.386 eV and 7.080 eV at the two levels of theory. The distances of the oxygen adatom from the Pu surface are found to be 0.92 Å and 1.02 Å, respectively. For the (111) surface non-spin-polarized calculations, the center position is also the preferred site with a chemisorption energy of 7.070 eV and the distance of the adatom being 1.31 Å, but for spin-polarized calculations the bridge and the center sites are found to be basically degenerate, the difference in chemisorption energies being only 0.021 eV. In general, due to the adsorption of oxygen, plutonium 5f orbitals are pushed further below the Fermi energy, compared to the bare plutonium layers. The work function, in general, increases due to oxygen adsorption on plutonium surfaces.
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References
P. Söderlind, O. Eriksson, B. Johansson, J.M. Wills, A.M. Boring, Nature, 374, 524 (1995)
N.M. Edelstein, B. Johansson, J.L. Smith, Magnetic and Solid State Properties, in Opportunities and Challenges in Research with Transplutonium Elements (National Academy Press, Washington, D.C., 1983), p. 299
Transuranium Elements: A Half Century, edited by L.R. Morss, J. Fuger (American Chemical Society, Washington, D.C., 1992)
Plutonium Futures - The Science, edited by K.K.S. Pillay, K.C. Kim, American Institute of Physics Conference Proceedings, 532 (2000); Plutonium Futures - The Science, edited by G.D. Jarvinen, American Institute of Physics Conference Proceedings, 673 (2003)
A.M. Boring, J.L. Smith, Plutonium Condensed-Matter Physics: A Survey of Theory and Experiment, in Challenges in Plutonium Science (Los Alamos Science, 1, No. 26, 90, 2000)
Advances in Plutonium Chemistry 1967-2000, edited by D. Hoffman (American Nuclear Society, La Grange, Illinois and University Research Alliance, Amarillo, Texas, 2002)
O. Eriksson, Y.-G. Hao, B.R. Cooper, G.W. Fernando, L.E. Cox, J.W. Ward, A.M. Boring, Phys. Rev. B 43, 4590 (1991); Y.-G. Hao, O. Eriksson, G.W. Fernando, B.R. Cooper, Phys. Rev. B 43, 9467 (1991); B.R. Cooper, O. Eriksson, Y.-G. Hao, G.W. Fernando, in reference [1], p. 365
A.K. Ray, J.C. Boettger, Eur. Phys. J. B 27, 429 (2002)
T. Gouder, J. Alloys. Comp. 271-273, 841 (1998); J. El. Spec. Rel. Phenom. 101-103, 419 (1999); T. Gouder, L. Havela, F. Wastin, J. Rebizant, Europhys. Lett. 55, 705 (2001)
J.M. Haschke, T.H. Allen, J.C. Martz, J. Alloys. Comp. 271-273, 211 (1998); J.M. Haschke, J.C. Martz, J. Alloys. Comp. 266, 81 (1998); J.M. Haschke, T.H. Allen, L.A. Morales, in reference [3], p. 252
X. Wu, A.K. Ray, Physica B 293, 362 (2001)
X. Wu, Density Functional Theory Applied to d- and f-Electron Systems, Ph.D. Dissertation, The University of Texas at Arlington (2001); X. Wu, A.K. Ray, Phys. Rev. B 65, 085403 (2002); X. Wu, Physica B 301, 359 (2001); X. Wu, Eur. Phys. J. B 19, 345 (2001)
L. Petit, A. Svane, Z. Szotek, W.M. Temmerman, Science 301, 498 (2003)
J.P. Perdew in Electronic Structure of Solids, edited by Ziesche, H. Eschrig (Akademie Verlag, Berlin, 1991); J.P. Perdew, K. Burke, Y. Wang, Phys. Rev. B 54, 16533 (1996); J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); J.P. Perdew, Invited Talk, Welch Conference, Houston, Texas, October, 2002
P. Hohenberg, W. Kohn, Phys. Rev. B 136, 864 (1964); W. Kohn, L.J. Sham, Phys. Rev. A 140, 1133 (1965); Density Functional Theory for Many Fermion Systems, edited by S.B. Trickey (Academic, San Diego, 1990); R.M. Dreialer, E.K.U. Gross, Density Functional Theory: An Approach to Quantum Many Body Problem (Springer, Berlin, 1990); Electronic Density Functional Theory - Recent Progress and New Directions, edited by J.F. Dobson, G. Vignale, M.P. Das (Plenum, New York, 1998)
B. Delley, J. Chem. Phys. 92, 508 (1990); B. Delley, Int. J. Quant. Chem. 69, 423 (1998); J. Chem. Phys. 113, 7756 (2000); A. Kessi, B. Delley, Int. J. Quant. Chem. 68, 135 (1998)
W.J. Hehre, L. Radom, P.v.R. Schlyer, J.A. Pople, Ab Initio Molecular Orbital Theory (Wiley, New York, 1986)
H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)
J.M, Wills, O. Eriksson, A. Delin, P.H. Andersson, J.J. Joyce, T. Durakiewicz, M.T. Butterfield A.J. Arko, D.P. Moore, L.A. Morales, J. El. Spec. Rel. Phenom. 135, 163 (2004)
S. Meot-Reymond, J.M. Fournier, J. Alloys. Comp. 232, 119 (1996)
N.J. Curro, L. Morales, Mat. Res. Soc. Symp. Proc. 802, 53 (2004)
A.M.N. Niklasson, J.M. Wills, M.I. Katsnelson, I.A. Abrikosov, O. Eriksson, B. Johansson, Phys. Rev. B 67, 235105 (2003)
Y. Wang, Y. Sun, J. Phys.: Condens. Matter 12, L311 (2000)
J.C. Boettger, Int. J. Quant. Chem. 95, 380 (2003)
P. Söderlind, Europhys. Lett. 55, 525 (2001); P. Söderlind, A. Landa, B. Sadigh, Phys. Rev. B 66, 205109 (2002); P. Söderlind, A. Landa, Modelling Simul. Mater. Sci. Eng. 11, 851 (2003); A. Landa, P. Söderlind, A. Ruban, J. Phys.: Condens. Matter 15, L371 (2003); P. Söderlind, J.M. Wills, B. Johansson, O. Eriksson, J. Phys.: Condens. Matter 55, 1997 (1997)
L. Vitos, J. Kollar, H.L. Skriver, Phys. Rev. B 55, 4947 (1997); J. Kollar, L. Vitos, H.L. Skriver, Phys. Rev. B 55, 15353 (1997)
P.J. Hay, R.L. Martin, J. Chem. Phys. 109, 3875 (1998)
E.F. Archibong, A.K. Ray, J. Mol. Struct: THEOCHEM 530, 165 (2000)
N. Ismail, J.-L. Heully, T. Saue, J.-P. Daudey, C.J. Marsden, Chem. Phys. Lett. 300, 296 (1999)
K.N. Kudin, G.E. Scuseria, R.L. Martin, Phys. Rev. Lett. 89, 266401 (2002) Lett. 300, 296 (1999)
A.K. Ray, J.C. Boettger, Phys. Rev. B, accepted for publication 3mm
R.S. Mulliken, J. Chem. Phys. 23, 1833 (1955); R.S. Mulliken, J. Chem. Phys. 23, 1841 (1955); R.S. Mulliken, J. Chem. Phys. 23, 2343 (1955)
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Received: 20 July 2004, Published online: 9 September 2004
PACS:
71.15.-m Methods of electronic structure calculations - 71.15.Mb Density functional theory, local density approximation, gradient and other corrections - 71.15.Nc Total energy and cohesive energy calculations 71.27. + a Strongly correlated electron systems; heavy fermions
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Huda, M.N., Ray, A.K. Electronic structures and bonding of oxygen on plutonium layers. Eur. Phys. J. B 40, 337–346 (2004). https://doi.org/10.1140/epjb/e2004-00281-y
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DOI: https://doi.org/10.1140/epjb/e2004-00281-y