A Journey inside the U28 Nanocapsule

被引：39

作者：

Gil, Adria ^{[2
]}

Karhanek, David ^{[2
]}

Miro, Pere ^{[2
]}

Antonio, Mark R. ^{[3
]}

Nyman, May ^{[1
]}

Bo, Carles ^{[2
,4
]}

机构：

[1] Sandia Natl Labs, Albuquerque, NM 87185 USA

[2] Inst Chem Res Catalonia ICIQ, Tarragona 43007, Spain

[3] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA

[4] Univ Rovira & Virgili, Dept Quim Fis & Inorgan, Tarragona 43007, Spain

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2012年 / 18卷 / 27期

关键词：

density functional calculations; electronic structure; nanostructures; poly(peroxometalate)s; uranium; URANYL-PEROXIDE NANOCLUSTERS; AQUEOUS-SOLUTIONS; VIBRATIONAL-SPECTRA; COMPLEXES; ENERGY; POLYOXOMETALATE; APPROXIMATION; URANIUM(VI); HYDROXIDE; BEHAVIOR;

D O I：

10.1002/chem.201200801

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Anionic uranylperoxide U28 nanocapsules trap cations and other anions inside, whose structures cannot be resolved by X-ray diffraction, owing to crystallographic disorder. DFT calculations enabled the complete characterization of the geometry of these complex systems and also explained the origin of the disorder. The stability of the capsules was strongly influenced by the entrapped cations. Excellent agreement between experiment and theory was also obtained for the electronic character and redox properties.

引用

页码：8340 / 8346

页数：7

共 37 条

[1]

[Anonymous], CHEM SOC PERKIN T

[2]

[Anonymous], ADF2010

[3] Stabilization of plutonium(III) in the Preyssler polyoxometalate [J].