期刊
PHYSICAL REVIEW LETTERS
卷 105, 期 14, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.105.146405
关键词
-
资金
- German Research Foundation (DFG) [SFB 558]
- RD IFSC
- FCI
The dynamics of an F center created by an oxygen vacancy on the TiO2(110) rutile surface has been investigated using ab initio molecular dynamics. These simulations uncover a truly complex, time-dependent behavior of fluctuating electron localization topologies in the vicinity of the oxygen vacancy. Although the two excess electrons are found to populate preferentially the second subsurface layer, they occasionally visit surface sites and also the third subsurface layer. This dynamical behavior of the excess charge explains hitherto conflicting interpretations of both theoretical findings and experimental data.
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