On the origin of the cation templated self-assembly of uranyl-peroxide nanoclusters.
On the origin of the cation templated self-assembly of uranyl-peroxide nanoclusters.
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DOI：
10.1021/ja1053175
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发表时间：
2010-12
影响因子：
15
通讯作者：
P. Miró;S. Pierrefixe;M. Gicquel;A. Gil;C. Bo
中科院分区：
文献类型：
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作者：
P. Miró;S. Pierrefixe;M. Gicquel;A. Gil;C. Bo
过氧化铀纳米团簇根据正方形、五边形和六边形的构建块显示出不同的拓扑结构。计算了不同阳离子（Li（+），Na（+），K（+），Rb（+），Cs（+））与[UO（2）（O（2））（H（2）O）]（n）（n = 4，5，6）大环化合物的络合能，结果表明存在较强的阳离子模板效应.通过对U-O（2）-U模型二聚体的电子结构以及四、五、六个铀酰大环的固有曲率的分析，证明了U-O（2）-U模型二聚体的固有弯曲结构。阳离子的配位作用增强了纳米胶囊的曲率，这可能是纳米胶囊自组装的驱动力。
Uranyl-peroxide nanoclusters display different topologies based on square, pentagonal and hexagonal building blocks. Computed complexation energies of different cations (Li(+), Na(+), K(+), Rb(+), and Cs(+)) with [UO(2)(O(2))(H(2)O)](n) (n = 4, 5, and 6) macrocycles suggest a strong cation templating effect. The inherent bent structure of a U-O(2)-U model dimer is demonstrated and justified through the analysis of its electronic structure, as well as of the inherent curvature of the four-, five-, and six-uranyl macrocyles. The curvature is enhaced by cation coordination, which is suggested to be the driving force for the self-assembly of the nanocapsules.