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

作者：Yildirim E K^*

来源：International Journal of Modern Physics B, 2015, 29(24): 1550172.

DOI：10.1142/S0217979215501726

• Clusters
• boron
• chrome
• wheel-like
• hydrogen storage
• DFT

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.

• 出版日期2015-9-30