Effects of manganese doping on the structure evolution of small-sized boron clusters.

Title Effects of manganese doping on the structure evolution of small-sized boron clusters.
Authors L. Zhao; X. Qu; Y. Wang; J. Lv; L. Zhang; Z. Hu; G. Gu; Y. Ma
Journal J Phys Condens Matter
DOI 10.1088/1361-648X/aa7190
Abstract

Atomic doping of clusters is known as an effective approach to stabilize or modify the structures and properties of resulting doped clusters. We herein report the effect of manganese (Mn) doping on the structure evolution of small-sized boron (B) clusters. The global minimum structures of both neutral and charged Mn doped B cluster (n??=??10-20 and Q??=??0, ±1) have been proposed through extensive first-principles swarm-intelligence based structure searches. It is found that Mn doping has significantly modified the grow behaviors of B clusters, leading to two novel structural transitions from planar to tubular and then to cage-like B structures in both neutral and charged species. Half-sandwich-type structures are most favorable for small (n?????13) clusters and gradually transform to Mn-centered double-ring tubular structures at clusters with superior thermodynamic stabilities compared with their neighbors. Most strikingly, endohedral cages become the ground-state structures for larger (n?????19) clusters, among which adopts a highly symmetric structure with superior thermodynamic stability and a large HOMO-LUMO gap of 4.53?eV. The unique stability of the endohedral cage is attributed to the geometric fit and formation of 18-electron closed-shell configuration. The results significantly advance our understanding about the structure and bonding of B-based clusters and strongly suggest transition-metal doping as a viable route to synthesize intriguing B-based nanomaterials.

Citation L. Zhao; X. Qu; Y. Wang; J. Lv; L. Zhang; Z. Hu; G. Gu; Y. Ma.Effects of manganese doping on the structure evolution of small-sized boron clusters.. J Phys Condens Matter. 2017;29(26):265401. doi:10.1088/1361-648X/aa7190

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See more Boron products. Boron Bohr ModelBoron (atomic symbol: B, atomic number: 5) is a Block P, Group 13, Period 2 element with an atomic weight of 10.81. The number of electrons in each of boron's shells is 2, 3 and its electron configuration is [He] 2s2 2p1. The boron atom has a radius of 90 pm and a Van der Waals radius of 192 pm. Boron was discovered by Joseph Louis Gay-Lussac and Louis Jacques Thénard in 1808 and was first isolated by Humphry Davy later that year. Boron is classified as a metalloid is not found naturally on earth. Elemental BoronAlong with carbon and nitrogen, boron is one of the few elements in the periodic table known to form stable compounds featuring triple bonds. Boron has an energy band gap of 1.50 to 1.56 eV, which is higher than that of either silicon or germanium. The name Boron originates from a combination of carbon and the Arabic word buraqu meaning borax.

Manganese

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