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      Modification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes

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          Abstract

          Despite their early experimental production and observation, the unambiguous molecular structures of metal-containing boron nitride (BN) nanocages still remain mysterious. It has been commonly assumed that this family of compounds has the metal atom confined inside the cage, just like their isoelectronic cousins, carbon metallofullerenes do. Here, we demonstrate that Ti(BN) n ( \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$n$$\end{document} = 12–24) complexes have, unexpectedly, an exohedral structure instead of an endohedral one, which could be verified by collision-induced dissociation experiments. The predicted global minimum structures exhibit some common bonding features accounting for their high stability, and could be readily synthesized under typical conditions for generating BN nanoclusters. The Ti doping dramatically changes not only the cage topology, but the arrangement of B and N atoms, endowing the resultant compounds with potential for \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$${\mathrm{CO}}_{2}$$\end{document} capture and nitrogen fixation. These findings may expand or alter the understanding of BN nanostructures functionalized with other transition metals.

          Abstract

          Although isolated experimentally, the molecular structures of metal-containing boron nitride cages are still unknown. Here the authors show via DFT calculations that externally bound complexes of boron nitride fullerenes doped with a single titanium atom are strikingly more stable than the endohedral ones.

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          Boron nitride nanotubes and nanosheets.

          Hexagonal boron nitride (h-BN) is a layered material with a graphite-like structure in which planar networks of BN hexagons are regularly stacked. As the structural analogue of a carbon nanotube (CNT), a BN nanotube (BNNT) was first predicted in 1994; since then, it has become one of the most intriguing non-carbon nanotubes. Compared with metallic or semiconducting CNTs, a BNNT is an electrical insulator with a band gap of ca. 5 eV, basically independent of tube geometry. In addition, BNNTs possess a high chemical stability, excellent mechanical properties, and high thermal conductivity. The same advantages are likely applicable to a graphene analogue-a monatomic layer of a hexagonal BN. Such unique properties make BN nanotubes and nanosheets a promising nanomaterial in a variety of potential fields such as optoelectronic nanodevices, functional composites, hydrogen accumulators, electrically insulating substrates perfectly matching the CNT, and graphene lattices. This review gives an introduction to the rich BN nanotube/nanosheet field, including the latest achievements in the synthesis, structural analyses, and property evaluations, and presents the purpose and significance of this direction in the light of the general nanotube/nanosheet developments.
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            Application of the pople-santry-segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane

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              The stability of the fullerenes C n , with n = 24, 28, 32, 36, 50, 60 and 70

              H. Kroto (1987)
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                Author and article information

                Contributors
                yangwang@yzu.edu.cn
                Journal
                Nat Commun
                Nat Commun
                Nature Communications
                Nature Publishing Group UK (London )
                2041-1723
                28 October 2019
                28 October 2019
                2019
                : 10
                : 4908
                Affiliations
                GRID grid.268415.c, School of Chemistry and Chemical Engineering, , Yangzhou University, ; 225002 Yangzhou, Jiangsu China
                Author information
                http://orcid.org/0000-0003-2540-2199
                Article
                12877
                10.1038/s41467-019-12877-0
                6961409
                31659166
                311b4ff5-abe5-4b6a-9802-05883c587fa0
                © The Author(s) 2019

                Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

                History
                : 30 July 2019
                : 27 September 2019
                Funding
                Funded by: Thousand Talents Plan for Young Professionals of China
                Categories
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                © The Author(s) 2019

                Uncategorized
                chemical bonding,structure prediction,carbon nanotubes and fullerenes,macromolecules and clusters

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