Heteroborospherene clusters Nin ∈ B40 (n = 1–4) and heteroborophene monolayers Ni2 ∈ B14 with planar heptacoordinate transition-metal centers in η7-B7 heptagons

Abstract With inspirations from recent discoveries of the cage-like borospherene B40 and perfectly planar Co ∈ B18 − and based on extensive global minimum searches and first-principles theory calculations, we present herein the possibility of the novel planar Ni ∈ B18 (1), cage-like heteroborosphere...

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Autores principales:	Hai-Ru Li, Xin-Xin Tian, Xue-Mei Luo, Miao Yan, Yue-Wen Mu, Hai-Gang Lu, Si-Dian Li
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/f4b0e84b4c0b45f8b71c65349c6ca4c0
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spelling	oai:doaj.org-article:f4b0e84b4c0b45f8b71c65349c6ca4c02021-12-02T15:06:26ZHeteroborospherene clusters Nin ∈ B40 (n = 1–4) and heteroborophene monolayers Ni2 ∈ B14 with planar heptacoordinate transition-metal centers in η7-B7 heptagons10.1038/s41598-017-06039-92045-2322https://doaj.org/article/f4b0e84b4c0b45f8b71c65349c6ca4c02017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-06039-9https://doaj.org/toc/2045-2322Abstract With inspirations from recent discoveries of the cage-like borospherene B40 and perfectly planar Co ∈ B18 − and based on extensive global minimum searches and first-principles theory calculations, we present herein the possibility of the novel planar Ni ∈ B18 (1), cage-like heteroborospherenes Nin ∈ B40 (n = 1–4) (2–5), and planar heteroborophenes Ni2 ∈ B14 (6, 7) which all contain planar or quasi-planar heptacoordinate transition-metal (phTM) centers in η7-B7 heptagons. The nearly degenerate Ni2 ∈ B14 (6) and Ni2 ∈ B14 (7) monolayers are predicted to be metallic in nature, with Ni2 ∈ B14 (6) composed of interwoven boron double chains with two phNi centers per unit cell being the precursor of cage-like Nin ∈ B40 (n = 1–4) (2–5). Detailed bonding analyses indicate that Nin ∈ B40 (n = 1–4) (2–5) and Ni2 ∈ B14 (6, 7) possess the universal bonding pattern of σ + π double delocalization on the boron frameworks, with each phNi forming three lone pairs in radial direction (3dz2 2, 3dzx 2, and 3dyz 2) and two effective nearly in-plane 8c-2e σ-coordination bonds between the remaining tangential Ni 3d orbitals (3dx2−y2 and 3dxy) and the η7-B7 heptagon around it. The IR, Raman, and UV-vis absorption spectra of 1–5 are computationally simulated to facilitate their experimental characterizations.Hai-Ru LiXin-Xin TianXue-Mei LuoMiao YanYue-Wen MuHai-Gang LuSi-Dian LiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-7 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Hai-Ru Li Xin-Xin Tian Xue-Mei Luo Miao Yan Yue-Wen Mu Hai-Gang Lu Si-Dian Li Heteroborospherene clusters Nin ∈ B40 (n = 1–4) and heteroborophene monolayers Ni2 ∈ B14 with planar heptacoordinate transition-metal centers in η7-B7 heptagons
description	Abstract With inspirations from recent discoveries of the cage-like borospherene B40 and perfectly planar Co ∈ B18 − and based on extensive global minimum searches and first-principles theory calculations, we present herein the possibility of the novel planar Ni ∈ B18 (1), cage-like heteroborospherenes Nin ∈ B40 (n = 1–4) (2–5), and planar heteroborophenes Ni2 ∈ B14 (6, 7) which all contain planar or quasi-planar heptacoordinate transition-metal (phTM) centers in η7-B7 heptagons. The nearly degenerate Ni2 ∈ B14 (6) and Ni2 ∈ B14 (7) monolayers are predicted to be metallic in nature, with Ni2 ∈ B14 (6) composed of interwoven boron double chains with two phNi centers per unit cell being the precursor of cage-like Nin ∈ B40 (n = 1–4) (2–5). Detailed bonding analyses indicate that Nin ∈ B40 (n = 1–4) (2–5) and Ni2 ∈ B14 (6, 7) possess the universal bonding pattern of σ + π double delocalization on the boron frameworks, with each phNi forming three lone pairs in radial direction (3dz2 2, 3dzx 2, and 3dyz 2) and two effective nearly in-plane 8c-2e σ-coordination bonds between the remaining tangential Ni 3d orbitals (3dx2−y2 and 3dxy) and the η7-B7 heptagon around it. The IR, Raman, and UV-vis absorption spectra of 1–5 are computationally simulated to facilitate their experimental characterizations.
format	article
author	Hai-Ru Li Xin-Xin Tian Xue-Mei Luo Miao Yan Yue-Wen Mu Hai-Gang Lu Si-Dian Li
author_facet	Hai-Ru Li Xin-Xin Tian Xue-Mei Luo Miao Yan Yue-Wen Mu Hai-Gang Lu Si-Dian Li
author_sort	Hai-Ru Li
title	Heteroborospherene clusters Nin ∈ B40 (n = 1–4) and heteroborophene monolayers Ni2 ∈ B14 with planar heptacoordinate transition-metal centers in η7-B7 heptagons
title_short	Heteroborospherene clusters Nin ∈ B40 (n = 1–4) and heteroborophene monolayers Ni2 ∈ B14 with planar heptacoordinate transition-metal centers in η7-B7 heptagons
title_full	Heteroborospherene clusters Nin ∈ B40 (n = 1–4) and heteroborophene monolayers Ni2 ∈ B14 with planar heptacoordinate transition-metal centers in η7-B7 heptagons
title_fullStr	Heteroborospherene clusters Nin ∈ B40 (n = 1–4) and heteroborophene monolayers Ni2 ∈ B14 with planar heptacoordinate transition-metal centers in η7-B7 heptagons
title_full_unstemmed	Heteroborospherene clusters Nin ∈ B40 (n = 1–4) and heteroborophene monolayers Ni2 ∈ B14 with planar heptacoordinate transition-metal centers in η7-B7 heptagons
title_sort	heteroborospherene clusters nin ∈ b40 (n = 1–4) and heteroborophene monolayers ni2 ∈ b14 with planar heptacoordinate transition-metal centers in η7-b7 heptagons
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/f4b0e84b4c0b45f8b71c65349c6ca4c0
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Heteroborospherene clusters Nin ∈ B40 (n = 1–4) and heteroborophene monolayers Ni2 ∈ B14 with planar heptacoordinate transition-metal centers in η7-B7 heptagons

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