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首页> 外文期刊>RSC Advances >Understanding the stability, bonding nature and chemical reactivity of 3d-substituted heterofullerenes C58TM (TM = Sc-Zn) from DFT studies
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Understanding the stability, bonding nature and chemical reactivity of 3d-substituted heterofullerenes C58TM (TM = Sc-Zn) from DFT studies

机译：通过DFT研究了解3d取代的杂富勒烯C58TM（TM = Sc-Zn）的稳定性，键合性质和化学反应性

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摘要

The stabilities, bonding nature and reactivity of C58TM (TM = Sc-Zn) heterofullerenes are investigated using DFT methods. The [6:6] structure is more stable than the [5:6] isomer for all of the studied heterofullerenes. Among the title heterofullerenes, C58Zn has the largest heat of formation, and shows low thermal stability due to a great expansion deformation of the C-58 cage. For open-shell heterofullerenes, the spin densities are localized on the TM atoms, except for C58Sc and C58Cu in which the spin densities are delocalized over the C-58 cage. The QTAIM analyses indicate that the TM-C bonds show a partial covalent characteristic. The degree of covalence slightly increases from left to right across the 3d-block of the periodic table. The chemical reactivity of the studied heterofullerenes can be tuned by substituted TM atoms, deduced from frontier molecular orbitals and Fukui function analyses. The Fukui function also shows that the earlier TM-substituted species, C58Ti, C58V, C58Cr and C58Mn, are more active than other heterofullerenes. The adsorption of ethylene molecules on heterofullerenes is investigated to probe the chemical reactivity of the studied heterofullerenes; the fact that earlier TM atoms show greater reactivity than later TM atoms is in excellent agreement with Fukui function predictions. Moreover, the adsorption energies (E-ads) of earlier TM-substituted heterofullerenes are comparable to that of the previously reported C58Ir(C2H4) complex.
机译：使用DFT方法研究了C58TM（TM = Sc-Zn）杂富勒烯的稳定性，键合性质和反应性。对于所有研究的杂富勒烯，[6：6]结构比[5：6]异构体更稳定。在标题杂富勒烯中，C58Zn具有最大的形成热，并且由于C-58笼的较大膨胀变形而显示出较低的热稳定性。对于开壳杂富勒烯，自旋密度位于TM原子上，但C58Sc和C58Cu除外，其中自旋密度在C-58笼子上离域。 QTAIM分析表明，TM-C键显示出部分共价特征。在元素周期表的3d块中，共价度从左到右略有增加。研究的杂富勒烯的化学反应性可以通过取代的TM原子来调节，这些原子可以从前沿的分子轨道和Fukui函数分析中推导出来。 Fukui函数还表明，较早的TM取代物种C58Ti，C58V，C58Cr和C58Mn比其他杂富勒烯具有更高的活性。研究了乙烯分子在杂富勒烯上的吸附，以探讨所研究的杂富勒烯的化学反应性。早期TM原子比晚期TM原子显示更高的反应性这一事实与Fukui函数的预测非常吻合。此外，较早的TM-取代的杂富勒烯的吸附能（E-ads）与先前报道的C58Ir（C2H4）配合物相当。

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