Transition metal and nitrogen doped carbon nanostructures
Transition metal and nitrogen doped carbon nanostructures
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DOI：
10.1016/j.ccr.2009.03.011
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发表时间：
2009-12
影响因子：
20.6
通讯作者：
S. Stoyanov;S. Stoyanov;A. Titov;P. Král
中科院分区：
文献类型：
--
作者：
S. Stoyanov;S. Stoyanov;A. Titov;P. Král
本文综述了基于石墨烯片、碳纳米管、纳米锥和富勒烯的碳纳米结构的第一性原理理论研究。结果表明，金属掺杂导致更稳定的系统在屈曲，而不是平面结构。的混合结构具有低洼的激发态，允许催化活性，类似于金属卟啉和金属酞菁，如在最近的实验中证实的Fe-xN掺杂的碳纳米管。基于典型富勒烯的金属掺杂碳纳米锥和碳纳米帽表现出显著的电子和自旋极化。通过邻近金属的硼原子的额外掺杂增加了它们的HOMO-LUMO间隙，稳定了它们的电子结构，并导致它们的基态具有更高的自旋多重性，其中自旋密度分布在系统上。金属位点允许这些纳米系统的功能化和潜在活化。所形成的杂化结构可以在催化、分子电子学、光捕获和纳米机械学中具有广泛的应用。
We review our theoretical first-principle studies of carbon nanostructures based on graphene sheets, carbon nanotubes, nanocones and fullerenes that are substitutionally doped with transition metal and nitrogen atoms. The results obtained show that metal doping leads to more stable systems in buckled rather than planar structures. The hybrid structures have low-lying excited states, allowing for catalytic activity, in analogy to metalloporphyrins and metallophthalocyanines, as confirmed in recent experiments with Fe-xN-doped carbon nanotubes. Metal-doped carbon nanocones and nanocapsules based on typical fullerenes manifest remarkable electronic and spin polarizations. Additional doping by boron atoms adjacent to the metals increases their HOMO–LUMO gap, stabilizes their electronic structures and causes that their ground states have higher spin multiplicity, where the spin density is spread over the systems. The metallic sites allow functionalization and potential activation of these nanosystems. The hybrid structures formed can have a broad range of applications in catalysis, molecular electronics, light-harvesting and nanomechanics.