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Back Cover: Defective α‐Fe 2 O 3 (0001): An ab Initio Study (ChemPhysChem 14/2014)
Author(s) -
Nguyen ManhThuong,
Seriani Nicola,
Gebauer Ralph
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201490070
Subject(s) - ab initio , vacancy defect , cover (algebra) , hematite , crystallography , density functional theory , ab initio quantum chemistry methods , molecule , materials science , chemistry , computational chemistry , mineralogy , mechanical engineering , organic chemistry , engineering
The image shows a hematite(0001) surface decorated with O and Fe vacancies, an Fe adatom, and Al substituents, studied with density functional calculations as reported on p. 2930 by M.‐T. Nguyen et al. The Fe adatom and O vacancy act as reactive sites that can exothermically split an O molecule (indicated by the red spheres).