Energetically accessible reconstructions along interstitial rows on the rutile (110) surface

Literature Information

Publication Date 2001-04-30
DOI 10.1039/B101804N
Impact Factor 3.676
Authors

Simon D. Elliott, Simon P. Bates


View Original

Abstract

First principles calculations of a selected reconstruction on the stoichiometric (110) surface of rutile TiO2 are reported. 2–8 layer (1 × 2) slabs with reconstructed patterns on one or both faces are computed, allowing direct comparison of energies. The reconstruction features [001] rows of tetrahedrally-coordinated Ti cations in vertically-oriented interstices. A completely reconstructed (1 × 1) surface is just 0.03 ± 0.02 J m−2 less stable than the usual (1 × 1) bulk termination and may be the corrugated (1 × 1) surface observed during oxidative growth at 700–1000 K. Isolated interstitial rows are also predicted to occur, at a similar energetic cost (0.1 ± 0.1 eV per TiO 2).

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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.

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