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Updated: Jan 14, 2026

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Unveiling the Inverse Sandwich Cr2B6 Building Block for Self-Assembled Antiferromagnetic Nanowires in Cr2Bn (n =
Kai Wang1, Chaoyong Wang1, Linyuan Lian2
1Henan Engineering Research Centre of Building-Photovoltaics, School of Mathematics and Physics, Henan University of Urban Construction, Pingdingshan 467036, China.
Abstract:
Dual-transition-metal-doped boron clusters have garnered growing research interest owing to their unique bonding patterns and distinctive electronic/magnetic properties. In this work, we investigated the structural evolution, bonding characteristics, and electronic and magnetic properties of Cr2Bn (n = 3-12) clusters through a hybrid global search algorithm and density functional theory calculations. It was found that small-sized Cr2Bn (n = 3-5) clusters adopt quasi-planar structures; those with n = 6-8 form inverse sandwich configurations, while larger clusters (n = 9-12) exhibit extended inverse sandwich-based structures. In all Cr2Bn (n = 3-12) clusters, the two Cr atoms exhibit opposite magnetic moments greater than 3 μB. The Cr2B6 cluster exhibits a considerable HOMO-LUMO gap (3.554 eV) and dual σ- and π-aromaticity, indicative of its high stability. Two self-assembled 1D nanowires derived from the inverse sandwich Cr2B6 structure are antiferromagnetic semiconductors that exhibit indirect and direct band gaps of 2.03 and 0.80 eV, respectively.
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