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Wannier functions and chemical bonding in a slab model: MgO (001) and TiO 2 (110) surfaces
Author(s) -
Evarestov R. A.,
Smirnov V. P.,
Usvyat D. E.
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20407
Subject(s) - wannier function , slab , ionic bonding , covalent bond , chemical bond , atomic orbital , surface (topology) , charge density , chemical physics , chemistry , charge (physics) , molecular physics , quantum chemical , materials science , computational chemistry , condensed matter physics , crystallography , physics , molecule , ion , quantum mechanics , geometry , electron , mathematics , organic chemistry , geophysics
For the first time Wannier functions are generated for systems with two‐dimensional periodicity (slabs) and used for the surface charge distribution analysis. It is suggested to use bulk Wannier functions to estimate the slab thickness, needed for the convergence of the results. The (001)‐surface of MgO and (110)‐surface of TiO 2 crystals are studied. The population analysis of the (001)‐surface slab of MgO, based on Wannier‐type atomic orbitals (WTAOs), demonstrates a purely ionic nature of chemical bonding on the studied crystalline surface. For TiO 2 the WTAOs method gives the mixed ionic‐covalent type of chemical bonding on the (110)‐surface with the covalent component at the surface being larger than inside the slab. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005