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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Quantum chemical study of atomic structure evolution of Co-x/C-60 (x = 2.8) composites
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Quantum chemical study of atomic structure evolution of Co-x/C-60 (x = 2.8) composites

机译：Co-x / C-60（x <= 2.8）复合材料的原子结构演化的量子化学研究

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摘要

The main features of the local atomic structure of novel Co-x/C-60 (x <= 2.8) complex mixtures were studied using the ab initio B3LYP/6-31G* method for a set of low- and high-energy Co-n(C-60)(m) (n = 1, 2, m = 2, 3) clusters in low and intermediate spin states. For the n = 1 isomers the spin state S = (1)/(2) is energetically preferable, whereas the low-energy isomers of n = 2 have an intermediate spin state of S = 1. The eta(2) (6-6 edge of C-60) type of cobalt ion coordination is preferable for both the n = 1 and n = 2 cases. The eta(2') (coordination with a 6-5 edge) and even the eta(5) (C-5 fragment) types can serve as low- and high-energy intermediates for the cobalt ion's migration around the C-60 cage. Formation of cobalt dimers can be the final stage of evolution of Co-x/C-60 atomic structure approaching the equilibrium atomic geometry.
机译：使用从头算B3LYP / 6-31G *方法研究了一组低能和高能Co-x / C-60（x <= 2.8）复杂混合物的局部原子结构的主要特征n（C-60）（m）（n = 1，2，m = 2，3）处于低和中自旋状态的簇。对于n = 1的异构体，自旋态最好是S =（1）/（2），而n = 2的低能异构体的中间自旋态为S =1。eta（2）（6-在n = 1和n = 2的情况下，钴离子配位的C-60）型钴的6个边均是优选的。 eta（2'）（与6-5的边配合）甚至eta（5）（C-5片段）类型都可以充当低能和高能中间体，用于钴离子在C-60笼中的迁移。钴二聚体的形成可能是Co-x / C-60原子结构接近平衡原子几何构型的最后阶段。

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