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Received September 4, 2000
Accepted April 30, 2001
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The Energetic and Electronic Properties of Atomic Hydrogen on MgO(001) Surface: Tight-Binding and Ab Initio Calculations
Soong-Hyuck Suh†
Woong-Ki Min
Woo-Chul Kim
Seung-Bak Rho
Won-Sool Ahn
Ki-Ryong Ha
Costinel Lepadatu1
Viorel Chihaia
Department of Chemical Engineering, Keimyung University, Taegu 704-701, Korea 1Institute of Physical Chemistry “I.G. Murgulescu”, Romanian Academy, Bucharest 77208, Romania
Korean Journal of Chemical Engineering, July 2001, 18(4), 512-517(6), 10.1007/BF02698299
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Abstract
We report the computational results of hydrogen adsorption atop Mg and O atoms on the MgO(001) surface, followed by its absorption under the target atoms, using two approaches: tight-binding and ab initio methods. We present the energetic and electronic aspects of these interactions and discuss the qualities of the non-self-consistent field tight-binding results compared with the ab initio results. There is the qualitative reproduction of ab initio results in the hydrogen adsorption phase on both types of ions. The tight-binding results are found to be more accurate in the hydrogen absorption phase than in the adsorption phase. In the adsorption calculations the introduction of the surface dipole term in the tight-binding total energy would be required to compensate for the absence of electronic relaxation in the MgO(001) surface.
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References
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Dai DJ, Peters SJ, Ewing GE, J. Phys. Chem., 99(25), 10299 (1995)
D'Ercole A, Pisani C, J. Chem. Phys., 111(21), 9743 (1999)
Dovesi R, Saunders VR, Roetti C, Causa M, Harrison NM, Orlando R, Apra E, "CRYSTAL 95 User's Manual," Univ. of Torino, Torino (1996)
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Hoffmann R, J. Chem. Phys., 39, 1397 (1963)
Hoffmann R, "Solids and Surfaces: A Chemist's View of Bonding in Extended Structures," VCH, New York (1988)
Kim SW, Kwon OY, Korean J. Chem. Eng., 16(1), 40 (1999)
Kobayashi H, Salahub DR, Ito T, J. Phys. Chem., 98(21), 5487 (1994)
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Neugebauer N, Schefler M, Phys. Rev., B, Condens. Matter, 46, 16067 (1992)
Ojamae L, Hermansson K, Pisani C, Causa M, Roetti C, Acta Crystallogr. Sect. B-Struct. Sci., 50, 268 (1994)
Schiott B, Li J, Hoffmann R, Proserpio DM, J. Phys. Chem., 94, 1554 (1990)
Suchard SN, "Spectroscopic Data for Heteronuclear Diatomic Molecules. Vol. 1," IFI Plenum, New York (1975)
Wyckoff RWG, "Crystal Structures. Vol. 1," Interscience Pub., New York (1931)
