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首页> 外文期刊>International Journal of Modern Physics, B. Condensed Matter Physics, Statistical Physics, Applied Physics >2D quasi-planar or 3D structures? A comparison between CrBn (n=2-10) wheel-like clusters and their corresponding 3D pyramidal clusters, and their hydrogen storage capability
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2D quasi-planar or 3D structures? A comparison between CrBn (n=2-10) wheel-like clusters and their corresponding 3D pyramidal clusters, and their hydrogen storage capability

机译：2D准平面或3D结构？ CrBn（n = 2-10）轮状团簇及其对应的3D金字塔团簇的比较及其储氢能力

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In this study, we investigated stable structures for a transition metal atom-boron (CrB) wheel-like clusters and compared them with their corresponding 3D counterparts by means of density functional theory (DFT). In addition, hydrogen storage capability of the wheel-like system was investigated. All simulations were performed at the B3LYP/TZVP level of theory. We set out a complete route to the formation of CrB wheel-like clusters. Our results showed that, some of the clusters, investigated in this work (CrBn; n = 4, 6, 7, 8), either prefer to be in a 3D geometry rather than 2D quasi-planar or planar geometry. However, hydrogen doping has an interesting effect on both 2D quasi-planar and 3D geometries of this system. Simply it transforms the 3D structure, first, into a 2D quasi-planar, then a planar geometry. Furthermore, our results show that H-cluster interaction is too high for reversible hydrogen storage for these clusters.
机译：在这项研究中，我们研究了过渡金属原子-硼（CrB）轮状簇的稳定结构，并通过密度泛函理论（DFT）将它们与相应的3D对应物进行了比较。另外，研究了轮状系统的储氢能力。所有模拟均在B3LYP / TZVP理论水平上进行。我们提出了形成CrB轮状团簇的完整途径。我们的结果表明，在这项工作中研究的某些星团（CrBn; n = 4、6、7、8）要么更喜欢处于3D几何形状，要么更喜欢处于2D准平面或平面几何形状。但是，氢掺杂对该系统的2D准平面和3D几何形状都有有趣的影响。简单地，它首先将3D结构转换为2D准平面，然后转换为平面几何。此外，我们的结果表明，对于这些簇而言，H-簇相互作用对于可逆的氢存储而言太高了。

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