Stability and electronic properties of the O-terminated Cu2O(111) surfaces: First-principles investigation

作者: Chong Li , Fei Wang , S.F. Li , Q. Sun , Yu Jia

DOI: 10.1016/J.PHYSLETA.2010.05.029

关键词: StoichiometryMagnetic momentPhysical chemistryLine (formation)Gibbs free energyPhysicsSurface (mathematics)Ab initioMorphology (linguistics)Stability (probability)

摘要: Abstract The effect of different vacancies on the morphology O-terminated Cu 2 O(111) surface has been studied through first-principles calculations. Our results show that and O trigger large relaxations formation two facets. emulated STM images are in consistent with experimental patterns. A sizeable magnetic moment (∼1.0 μ B ) was found for surfaces either or vacancies. calculated energies ( E f v indicate deficient more stable than stoichiometric 1 × surface, which is also line our obtained from ab initio atomistic thermodynamics studies.

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