Variations in the local structure of nano-sized anatase TiO2

被引：14
作者：
Playford, Helen Y. [1 ]
机构：
[1] Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England
来源：
JOURNAL OF SOLID STATE CHEMISTRY | 2020年 / 288卷
基金：
英国科学技术设施理事会;
关键词：
Structure; Disorder; Titanium dioxide; Neutron diffraction; Pair distribution function; TITANIUM-DIOXIDE NANOMATERIALS; ELECTRONIC-PROPERTIES; RAMAN-SCATTERING; NANOPARTICLES; MORPHOLOGY; REDUCTION; INSIGHTS; BROOKITE;
D O I：
10.1016/j.jssc.2020.121414
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The structures of three polymorphs of TiO2 (anatase, rutile & brookite) are examined using neutron diffraction and total scattering. While the short-range structures of (bulk) rutile and brookite show excellent agreement with their average crystal structures, the structure of the anatase samples changes with reduction of particle size. Reverse Monte Carlo (RMC) analysis reveals that a fraction of oxygen atoms in the anatase nanoparticles are displaced away from their ideal positions. The displacement results in a change to the octahedral geometry which is compared with a theoretical structural modification that results in a reduced band gap.
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页数：9
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