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完美立方La掺杂硼簇La&[La@B]作为低维镧系硼化物纳米材料的胚胎。

Perfect cubic La-doped boron clusters La&[La@B] as the embryos of low-dimensional lanthanide boride nanomaterials.

作者信息

Lu Xiao-Qin, Ao Mei-Zhen, Tian Xin-Xin, Zan Wen-Yan, Mu Yue-Wen, Li Si-Dian

机构信息

Nanocluster Laboratory, Institute of Molecular Science, Shanxi University Taiyuan 030006 China

出版信息

RSC Adv. 2020 Mar 27;10(21):12469-12474. doi: 10.1039/d0ra01616k. eCollection 2020 Mar 24.

DOI:10.1039/d0ra01616k
PMID:35497573
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9051253/
Abstract

La-doped boron nanoclusters have received considerable attention due to their unique structures and bonding. Inspired by recent experimental observations of the inverse sandwich LaB (1) and triple-decker LaB (2) and based on extensive global searches and first-principles theory investigations, we present herein the possibility of the perfect cubic La-doped boron clusters La&[La@B] (3, A) and La&[La@B] (4, A) which appear to be the embryos of the metallic one-dimensional LaB (5) nanowire, two-dimensional LaB (6) nanosheet, and three-dimensional LaB (7) nanocrystal, facilitating a bottom-up approach to build cubic lanthanide boride nanostructures from gas-phase clusters. Detailed molecular orbital and bonding analyses indicate that effective (d-p)σ, (d-p)π and (d-p)δ covalent coordination interactions exist in La&[La@B] (3/4) clusters, while the 1D LaB (5), 2D LaB (6), and 3D LaB (7) crystals exhibit mainly electrostatic interactions between the trivalent La centers and cubic B frameworks, with weak but discernible coordination contributions from La (5d) ← B (2p) back-donations. The IR and Raman spectra of La&[La@B] (3/4) and band structures of LaB (5) and LaB (6) are computationally simulated to facilitate their future characterizations.

摘要

由于其独特的结构和键合，掺镧硼纳米团簇受到了广泛关注。受最近对反夹心结构LaB(1)和三层结构LaB(2)的实验观察启发，并基于广泛的全局搜索和第一性原理理论研究，我们在此展示了完美立方掺镧硼团簇La&[La@B](3, A)和La&[La@B](4, A)存在的可能性，它们似乎是金属一维LaB(5)纳米线、二维LaB(6)纳米片和三维LaB(7)纳米晶体的胚胎，有助于从气相团簇出发以自下而上的方式构建立方镧硼纳米结构。详细的分子轨道和键合分析表明，在La&La@B团簇中存在有效的(d-p)σ、(d-p)π和(d-p)δ共价配位相互作用，而一维LaB(5)、二维LaB(6)和三维LaB(7)晶体在三价La中心和立方B框架之间主要表现为静电相互作用，同时存在来自La(5d)←B(2p)回授的微弱但可辨别的配位贡献。对La&La@B的红外和拉曼光谱以及LaB(5)和LaB(6)的能带结构进行了计算模拟，以促进它们未来的表征。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8c98/9051253/3c5836e5ecef/d0ra01616k-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8c98/9051253/bfc4c18ae2cf/d0ra01616k-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8c98/9051253/2871b8066e22/d0ra01616k-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8c98/9051253/8f699a0ff5fb/d0ra01616k-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8c98/9051253/3c5836e5ecef/d0ra01616k-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8c98/9051253/bfc4c18ae2cf/d0ra01616k-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8c98/9051253/2871b8066e22/d0ra01616k-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8c98/9051253/8f699a0ff5fb/d0ra01616k-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8c98/9051253/3c5836e5ecef/d0ra01616k-f4.jpg

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2
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3
Fluxional Boron Clusters: From Theory to Reality.动态硼簇合物：从理论到实际
Acc Chem Res. 2019 Sep 17;52(9):2732-2744. doi: 10.1021/acs.accounts.9b00336. Epub 2019 Sep 5.
4
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Chem Commun (Camb). 2019 Jul 11;55(54):7864-7867. doi: 10.1039/c9cc03807h. Epub 2019 Jun 19.
5
Probing the structures and bonding of size-selected boron and doped-boron clusters.探究尺寸选择的硼和掺杂硼团簇的结构与键合。
Chem Soc Rev. 2019 Jul 1;48(13):3550-3591. doi: 10.1039/c9cs00233b.
6
Chemical bonding analysis of excited states using the adaptive natural density partitioning method.使用自适应自然密度划分方法对激发态进行化学键分析。
Phys Chem Chem Phys. 2019 May 8;21(18):9590-9596. doi: 10.1039/c9cp00379g.
7
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Nanomaterials (Basel). 2019 Apr 3;9(4):538. doi: 10.3390/nano9040538.
8
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9
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J Comput Chem. 2019 Apr 15;40(10):1105-1112. doi: 10.1002/jcc.25649. Epub 2018 Dec 14.
10
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J Comput Chem. 2019 Apr 5;40(9):966-970. doi: 10.1002/jcc.25728. Epub 2018 Oct 20.