A particle on a hollow cylinder: the triple ring tubular cluster B₂₇⁺

Abstract

We determined the geometries and chemical bonding phenomena of the B27system in its dicationic, cationic, neutral, anionic and dianionic states using DFT computations using DFT computations. We proposed a hollow cylinder model to interpret the MOs of the triple ring B27+.

Effects of bimetallic doping on small cyclic and tubular boron clusters: B7M2and B14M2structures with M = Fe, Co

“…Combination of vacant (3 ±2 1) MOs and the anti-bonding δ* orbital (occupied by 4 electrons) creates some stable MOs, being identified as the 1G z 2 ( x 2 -y 2) and 1G xyz 2 shells. Similar orbital overlap patterns are also observed in the B 14 CoFe and B 14 Fe 2 tubular structure, as shown in Figure S9 and S10 of ESI. 42 Figure 5 (2 0 2) generates a fully filled MO which is assigned as the 2P z subshell.…”

“…string are much higher, except for the case of B 14 CoFe. A similar behavior is observed for B 7 Co 2 , B 7 CoFe and B 7 Fe 2 cyclic structures, they favor the dissociation channel generating metal-metal dimers and B@B 6 structure.…”

“…CoFe strongly stabilize the tubular form of boron clusters from a size as small as B 14 View Article Online…”

“…3.8.3 The B 14 Co 2 , B 14 Fe 2 and B14 CoFe Bimetallic Tubular Structures. The most recent investigation on of the tubular boron clusters B 2n , with n = 10-14, illustrates that the HOMOs can be classified into two distinct sets, namely the radial (r-MOs) and tangential (t-MOs) MO sets on the basis of the orientation of the p-lobes 55.…”

“…3.8.6 Electron Counting Rule.Let us now analyse the electron counting for the M 2 @B 14 tubular structures in the framework of the hollow cylinder model 14. 61 Electron numbers for the r-MOs set are simply (4N), due to the fact that all structures considered have two non-degenerate MOs, of the t-MOs set have (4N+2) electrons.…”