Surface defects and their impact on the electronic structure of Mo-doped CaO films: an STM and DFT study
文献信息
Yi Cui, Xiang Shao, Stefano Prada, Livia Giordano, Gianfranco Pacchioni, Hans-Joachim Freund
The functionality of doped oxides sensitively depends on the spatial distribution of the impurity ions and their interplay with compensating defects in the lattice. In our combined scanning tunneling microscopy (STM) and density functional theory (DFT) study, we analyze defects occurring in Mo-doped CaO(001) films at the atomic scale. By means of topographic imaging, we identify common point and line defect in the doped oxide, in particular Mo donors and compensating Ca vacancies. The influence of charged defects on the oxide electronic structure is analyzed by STM conductance spectroscopy. The experimentally observed defect features are connected to typical point defects in the CaO lattice by means of DFT calculations. Apart from the identification of individual defects, our study reveals a pronounced inhomogeneity of the oxide electronic structure, reflecting the uneven spatial distribution of dopants in the lattice. Our results provide the basis for a better understanding of adsorption and reaction patterns on doped oxides, as widely used in heterogeneous catalysis.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














