Identification and study of vacancies in titanium monoxide by means of positron annihilation techniques
文献情報
Wolfgang Sprengel, Hans-Eckhardt Schaefer
Structural vacancies are of interest for an understanding of the crystal structure and the properties of metal oxides. Here we report on the identification and study of structural vacancies in titanium monoxide TiOy with a B1 (NaCl) structure. Structural vacancies were identified by coincident Doppler broadening studies of the positron–electron annihilation radiation. The analysis shows that the nearest-neighbor atoms of vacancies are oxygen atoms. Taking into account the B1 structure of titanium monoxide this means that vacancies are located on the titanium sublattice. Positron trapping in titanium vacancies allows the study of the electronic structure of these vacancies by positron lifetime spectroscopy which shows that the valence electron density in the titanium vacancy increases with decreasing oxygen content y in TiOy. The increase of the valence electron density is accompanied by a decrease of the mean number of nearest-neighbor oxygen atoms in the vicinity of the titanium vacancy from 6 to 5 atoms.
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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.




