|
| | | | |
| | | |
| Stat |
Members: 3645
Articles: 2'506'133
Articles rated: 2609
26 April 2024 |
|
| | | | |
|
Article overview
| |
|
|
Ewald methods for polarizable surfaces with application to hydroxylation and hydrogen bonding on the (012) and (001) surfaces of alpha-Fe2O3 | | E. Wasserman
; J. R. Rustad
; A. R. Felmy
; B. P. Hay
; J. W. Halley
; | | Date: |
8 Apr 1997 | | Journal: | Surface Science, 385 (1997) 217-239. | | Subject: | Materials Science | cond-mat.mtrl-sci | | Abstract: | We present a clear and rigorous derivation of the Ewald-like method for calculation of the electrostatic energy of the systems infinitely periodic in two-dimensions and of finite size in the third dimension (slabs) which is significantly faster than existing methods. Molecular dynamics simulations using the transferable/polarizable model by Rustad et al. were applied to study the surface relaxation of the nonhydroxylated, hydroxylated, and solvated surfaces of alpha-Fe2O3 (hematite). We find that our nonhydroxylated structures and energies are in good agreement with previous LDA calculations on alpha-alumina by Manassidis et al. [Surf. Sci. Lett. 285, L517, 1993]. Using the results of molecular dynamics simulations of solvated interfaces, we define end-member hydroxylated-hydrated states for the surfaces which are used in energy minimization calculations. We find that hydration has a small effect on the surface structure, but that hydroxylation has a significant effect. Our calculations, both for gas-phase and solution-phase adsorption, predict a greater amount of hydroxylation for the (012) surface than for the (001) surface. Our simulations also indicate the presence of four-fold coordinated iron ions on the (001) surface. | | Source: | arXiv, cond-mat/9704070 | | Services: | Forum | Review | PDF | Favorites | |
|
|
No review found.
Did you like this article?
Note: answers to reviews or questions about the article must be posted in the forum section.
Authors are not allowed to review their own article. They can use the forum section.
browser Mozilla/5.0 AppleWebKit/537.36 (KHTML, like Gecko; compatible; ClaudeBot/1.0; +claudebot@anthropic.com)
|
| |
|
|
|
|
News, job offers and information for researchers and scientists:
| |
REGISTER