期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 3, 期 11, 页码 1954-1957出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b101804n
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First principles calculations of a selected reconstruction on the stoichiometric (110) surface of rutile TiO2 are reported. 2-8 layer (1x2) 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 (1x1) surface is just 0.03 +/-0.02 J m(-2) less stable than the usual (1x1) bulk termination and may be the corrugated (1x1) 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 TiO2).
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