Yildirim, Emel Kamil2020-06-252020-06-252015closedAccess0217-97921793-6578https://doi.org/10.1142/S0217979215501726https://hdl.handle.net/20.500.12587/6058In 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.eninfo:eu-repo/semantics/closedAccessClustersboronchromewheel-likehydrogen storageDFTArticle292410.1142/S02179792155017262-s2.0-84942987847Q2WOS:000362455200002Q3