Relaxation and rumpling mechanisms on oxide surfaces
作者： Jacek Goniakowski , Claudine Noguera
DOI: 10.1016/0039-6028(94)00636-9
关键词: Chemical physics 、 Titanium oxide 、 Stoichiometry 、 Ionic bonding 、 Inorganic chemistry 、 Electronic structure 、 Chemistry 、 Relaxation (NMR) 、 Covalent bond 、 Rutile 、 Oxide
摘要: Abstract We associate a self-consistent electronic structure calculation with conjugate gradient technique for geometry optimization, to study structural distortions on stoichiometric oxide surfaces. discuss the relaxation and rumpling effects their consequences surface in series of three MgO surfaces: (100), (110), (211) characterized by an increasing number broken bonds, (110) faces rocksalt oxides presenting various ionic characters: MgO, CaO, SrO BaO, two non-polar rutile TiO 2 faces: (001). The numerical results are interpreted framework analytical model competition between covalent electrostatic is investigated. A new mechanism surfaces proposed.
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