Boron Nitride Cages Research Articles

Structure and Stability of Boron Nitrides: The Crossover between Rings and Cages

A previous study on B12N12 showed that the Hartree−Fock (HF) method, local density approximation (LDA), and gradient-corrected density functional theory (specifically B3LYP) all agree in predicting that the cage isomer of B12N12 is the most stable. If the cage is the most stable (BN)x for x = 12, then the energetic crossover between rings and cages must take place at some x < 12. Rings would be most stable for small molecules, and cages would be most stable for larger molecules. The current study explores the question of whether rings or cages are more stable at sizes smaller than B12N12, with the goal of defining a crossover point between rings and cages. These issues are examined by theoretical calculations using the HF, LDA, and B3LYP methods, along with second-order perturbation theory (MP2). In particular, an energetic comparison is carried out between the ring and cage isomers of (BN)x for x = 8−11. The major result is that boron nitride cages are more stable than rings if at least two of the six fo...

Chemical versus steric frustration in boron nitride heterofullerene polyhedra

The energy balance between steric and chemical frustration in boron nitride (BN) x cages is investigated by comparing two isoelectronic structural classes: fully alternant square–hexagon cages and pentagon-paired heterofullerenes that include three N–N and three B–B forced homonuclear bonds. Systematic density-functional tight-binding (DFTB) geometry optimisations on (BN) x (10⩽ x⩽35) show the largest binding energies per atom consistently for the heterofullerenes, with overlapping energy ranges only at the highest nuclearities. The morphologies of some fullerene-based BN cages are similar to the alternant octahedral shells that have been conjectured as structures for experimentally observed BN particles. Both classes provide feasible closure for larger structures such as BN nanotubes and nested shells.

Structures of Boron Nitride Nanotubes with Single-Layer and Multilayers Produced by Arc Discharge

Nanoscale materials created from boron nitride (BN) by arc discharge between ZrB2 electrodes in an N2 atmosphere have been investigated by electron microscopy. BN nanotubes were formed together with Zr-compound nanoparticles encapsulated in BN cages. Most of the tubes were multilayered and had diameters from 3 to 40 nm and lengths on the order of 100 nm. Single-layer tubes with diameters of 2 to 5 nm were also formed as a minority. Concerning the helical structures of BN tubes, a variety of chiral angles, including the zigzag and the armchair types, were observed. The morphology of the tube tips suggests the presence of pentagons and heptagons which are energetically less favorable compared with squares (four-membered rings).

BN Alternants: Boron Nitride Cages and Polymers

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTBN Alternants: Boron Nitride Cages and PolymersH.Y. Zhu, D. J. Klein, W. A. Seitz, and N. H. MarchCite this: Inorg. Chem. 1995, 34, 6, 1377–1383Publication Date (Print):March 1, 1995Publication History Published online1 May 2002Published inissue 1 March 1995https://doi.org/10.1021/ic00110a015RIGHTS & PERMISSIONSArticle Views343Altmetric-Citations52LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (2 MB) Get e-Alerts Get e-Alerts