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首页> 外文期刊>Physical chemistry chemical physics: PCCP >First-principles modeling of C_(60)-Cr-graphene nanostructures for supporting metal clusters
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First-principles modeling of C_(60)-Cr-graphene nanostructures for supporting metal clusters

机译：用于支持金属团簇的C_（60）-Cr-石墨烯纳米结构的第一性原理建模

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摘要

We present a first-principles modeling study of a new class of nanomateriais in which buckminsterfullerene (C_(60)) and graphene (G) are bridged by Cr via coordination bonds. Two nanostructures denoted as G(C_(54))-Cr-C_(60) and G(C_(150))-Cr-C_(60) are investigated, which share many similarities in the configuration geometries but differ in the distribution densities of Cr-C_(60) on the graphene surface. The binding energies between C_(60) and the rest of the system in these complexes are calculated to be 2.59 and 2.10 eV, respectively, indicative of their good structural stability. Additional spin-polarized calculations indicate that G(C_(54))-Cr-C_(60) is weakly ferromagnetic, which is chiefly due to the contribution from the 3d shell of Cr. We then investigate three model complexes of C_(60)-Cr-G(C_(54)) and a metal cluster (Ni4 Pd4 or Pt4). The binding energies of these three nanostructures are significantly large (3.57, 2.38, and 4.35 eV, respectively). Electron density analysis along the Ni-C, Pd-C, and Pt-C bonds consistently affirms that the Pt-C bond is the strongest while the Pd-C bond is the weakest. The strong Pt-C bond is attributed to the effective overlap of 5d_z2 (Pt) and 2p_z (C) orbitals. Partial density of states analysis indicates that Ni4 and Pd4 substantially contribute to the strong ferromagnetism of the complexes, whereas Pt4 is observed to be non-magnetic even when the spin-orbit coupling is taken into account. H2 dissociation on the Ni4 complex is also examined, and the estimated reaction barrier is relatively low (0.76 eV).
机译：我们目前对新型纳米材料的第一性原理建模研究，其中buckminsterfullerene（C_（60））和石墨烯（G）通过Cr通过配位键桥接。研究了两种表示为G（C_（54））-Cr-C_（60）和G（C_（150））-Cr-C_（60）的纳米结构，它们在构型几何上有许多相似之处，但分布密度不同石墨烯表面上的Cr-C_（60）的分布。在这些配合物中，C_（60）与系统其余部分之间的结合能经计算分别为2.59和2.10 eV，表明它们具有良好的结构稳定性。其他自旋极化计算表明，G（C_（54））-Cr-C_（60）具有弱铁磁性，这主要是由于Cr的3d壳层所致。然后，我们研究了C_（60）-Cr-G（C_（54））和金属簇（Ni4 Pd4或Pt4）的三种模型配合物。这三个纳米结构的结合能非常大（分别为3.57、2.38和4.35 eV）。沿着Ni-C，Pd-C和Pt-C键的电子密度分析始终证实，Pt-C键最强，而Pd-C键最弱。强大的Pt-C键归因于5d_z2（Pt）和2p_z（C）轨道的有效重叠。部分状态密度分析表明，Ni4和Pd4基本上有助于络合物的强铁磁性，而即使考虑自旋轨道耦合，也观察到Pt4是非磁性的。还检查了Ni4络合物上的H2解离，并且估计的反应势垒相对较低（0.76 eV）。

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