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2D quasi-planar or 3D structures? A comparison between ${CrB}_{n} (n = 2 - 10)$ wheel-like clusters and their corresponding 3D pyramidal clusters, and their hydrogen storage capability

E. K. Yildirim

Department of Computer Engineering, Kirikkale University, 1450 Yahşihan, Kirikkale, Turkey

https://doi.org/10.1142/S0217979215501726Cited by:4 (Source: Crossref)

Abstract

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 (CrB_n; 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.

Keywords:

PACS: 31.15.E-

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