作者: Chong Li , Fei Wang , S.F. Li , Q. Sun , Yu Jia
DOI: 10.1016/J.PHYSLETA.2010.05.029
关键词: Stoichiometry 、 Magnetic moment 、 Physical chemistry 、 Line (formation) 、 Gibbs free energy 、 Physics 、 Surface (mathematics) 、 Ab initio 、 Morphology (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.