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Cited by 1,454

The DOI matches its Crossref record; 23 of the 23 references it cites were found in a registry or an index.

Structure and energetics of stoichiometricTiO2anatase surfaces

Lazzeri, Michele, Vittadini, Andrea, Selloni, Annabella·2001·Physical Review B
DOI 10.1103/physrevb.63.155409
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Abstract

We present an ab initio density-functional investigation of the structure and energetics of several stoichiometric $1\ifmmode\times\else\texttimes\fi{}1$ low-index surfaces of anatase, a ${\mathrm{TiO}}_{2}$ polymorph $\ensuremath{\sim}9%$ less dense and $\ensuremath{\sim}1.2$ kcal/mol less stable than rutile. Although our calculations do not reproduce the relative ordering of the two phases that is observed experimentally, the calculated bulk structural and elastic properties of both polymorphs are in excellent agreement with the experiment, suggesting that surface relaxations are correctly described as well. As expected, the surface energies of anatase appear to be related to the presence of undercoordinated Ti atoms: the surfaces with fourfold-coordinated Ti atoms have a larger energy than those with fivefold-coordinated Ti. Furthermore, we find that the average surface energy of a ${\mathrm{TiO}}_{2}$ anatase macroscopic crystal is smaller than that of rutile. Finally, patterns in the relaxation of the surface atoms which are common to different surfaces are analyzed.

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Metadata

Authors
Lazzeri, M., Vittadini, A., & Selloni, A.
Venue
Physical Review B
Publisher
American Physical Society (APS)
Published
2001-03-26
Volume
63
Issue
15
ISSN
  • 0163-1829 (ISSN-L)
  • 1095-3795
DOI
10.1103/physrevb.63.155409
OpenAlex
W2008498887
Cited by
1,454
References
23
FWCI
17.29
Type
journal article
Language
en
Open access
closed

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