A molecular dynamics investigation of surface reconstruction on magnetite (001)

Autor:	Andrew R. Felmy, James R. Rustad, Evgeny Wasserman
Rok vydání:	1999
Předmět:	Iron oxide Surfaces and Interfaces Condensed Matter Physics Surface energy Surfaces Coatings and Films Ion chemistry.chemical_compound Crystallography chemistry Electron diffraction Vacancy defect Monolayer Materials Chemistry Surface reconstruction Magnetite
Zdroj:	Surface Science. 432:L583-L588
ISSN:	0039-6028
DOI:	10.1016/s0039-6028(99)00581-6
Popis:	Molecular dynamics calculations using analytical potential functions with polarizable oxygen ions have been used to identify a novel mode of reconstruction on the half-occupied tetrahedral layer termination of the magnetite (Fe 3 O 4 ) (001) surface. In the proposed reconstruction, the twofold coordinated iron ion in the top monolayer rotates downward to occupy a vacant half-octahedral site in the plane of the second-layer iron ions. At the same time, half of the tetrahedral iron ions in the third iron layer are pushed upward to occupy an adjacent octahedral vacancy at the level of the second-layer iron ions. The other half of the third-layer iron ions remain roughly in their original positions. The proposed reconstruction is consistent with recent low-energy electron diffraction and X-ray photoelectron spectroscopy results. It also provides a compelling interpretation for the arrangement of atoms suggested by high-resolution scanning-tunneling microscopy studies.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::5099ed43ef853f5d45ccaf45bb57ae10 https://doi.org/10.1016/s0039-6028(99)00581-6 Zobrazit plný text záznamu Full Text from ScienceDirect