期刊
PHYSICAL REVIEW LETTERS
卷 109, 期 13, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.109.136103
关键词
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资金
- Austrian Science Fund (FWF) [F45]
- ERC
- DOE-BES, Chemical Sciences, Geosciences and Biosciences Division [DE-FG02-12ER16286]
- Direct For Mathematical & Physical Scien
- Division Of Mathematical Sciences [1040196] Funding Source: National Science Foundation
Anatase is a metastable polymorph of TiO2. In contrast to the more widely studied TiO2 rutile, O vacancies (V-O's) are not stable at the anatase (101) surface. Low-temperature STM shows that surface V-O's, created by electron bombardment at 105 K, start migrating to subsurface sites at temperatures >= 200 K. After an initial decrease of the V-O density, a temperature-dependent dynamic equilibrium is established where V-O's move to subsurface sites and back again, as seen in time-lapse STM images. We estimate that activation energies for subsurface migration lie between 0.6 and 1.2eV; in comparison, density functional theory calculations predict a barrier of ca. 0.75 eV. The wide scatter of the experimental values might be attributed to inhomogeneously distributed subsurface defects in the reduced sample.
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