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Effects of manganese doping on the structure evolution of small-sized boron clusters
Zhao, L. Q.; X. Qu; Y. C. Wang; J. Lv; L. J. Zhang; Z. Y. Hu; G. R. Gu and Y. M. Ma
2017
Source PublicationJournal of Physics-Condensed Matter
Volume29Issue:26
AbstractAtomic 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 MnBnQ (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 MnBn-/0/+ (n <= 13) clusters and gradually transform to Mn-centered double-ring tubular structures at MnB16-/0/+ 0 clusters with superior thermodynamic stabilities compared with their neighbors. Most strikingly, endohedral cages become the groundstate structures for larger MnBn-/0/+ (n >= 19) clusters, among which MnB20+ 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 MnB20+ 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.
Indexed Bysci ; ei
Language英语
Document Type期刊论文
Identifierhttp://ir.ciomp.ac.cn/handle/181722/59475
Collection中科院长春光机所知识产出
Recommended Citation
GB/T 7714
Zhao, L. Q.,X. Qu,Y. C. Wang,et al. Effects of manganese doping on the structure evolution of small-sized boron clusters[J]. Journal of Physics-Condensed Matter,2017,29(26).
APA Zhao, L. Q..,X. Qu.,Y. C. Wang.,J. Lv.,L. J. Zhang.,...&G. R. Gu and Y. M. Ma.(2017).Effects of manganese doping on the structure evolution of small-sized boron clusters.Journal of Physics-Condensed Matter,29(26).
MLA Zhao, L. Q.,et al."Effects of manganese doping on the structure evolution of small-sized boron clusters".Journal of Physics-Condensed Matter 29.26(2017).
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