Revisiting the (110) Surface Structure of TiO2: A Detailed Theoretical Analysis

Physics – Condensed Matter – Materials Science

Scientific paper

Rate now

  [ 0.00 ] – not rated yet Voters 0   Comments 0

Details

This paper contains 5 pages, 2 figures, and 2 tables. A modified version has been added in response to referee comments, and t

Scientific paper

10.1103/PhysRevB.73.073403

A detailed reexamination of the (110) surface structure of rutile TiO2 has been carried out using first-principles total-energy methods. This investigation is in response to a recent high-precision LEED-IV measurement revealing certain significant quantitative discrepancies between experiment and previous theoretical calculations. We have been able to resolve these discrepancies and achieve excellent quantitative agreement with experiment by judicious attention to reducing computational approximation errors. Our analysis also reveals that bond lengths converge much faster with slab thickness than do relaxed absolute atomic positions, which are the structural parameters typically reported in the literature for this and related systems. The effect this observation has on both the choice of slab models and the way in which surfaces structures should be reported for covalently bonded solids is discussed. Finally, the efficacy of freezing the lowest several atomic layers of TiO2 slab models in their bulk-like positions is examined.

No associations

LandOfFree

Say what you really think

Search LandOfFree.com for scientists and scientific papers. Rate them and share your experience with other people.

Rating

Revisiting the (110) Surface Structure of TiO2: A Detailed Theoretical Analysis does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Revisiting the (110) Surface Structure of TiO2: A Detailed Theoretical Analysis, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Revisiting the (110) Surface Structure of TiO2: A Detailed Theoretical Analysis will most certainly appreciate the feedback.

Rate now

     

Profile ID: LFWR-SCP-O-219372

  Search
All data on this website is collected from public sources. Our data reflects the most accurate information available at the time of publication.