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Publications | Lisa Roy - Computational Chemistry

5. A metal free strategy to release chemisorbed H 2 from hydrogenated Boron Nitride nanotubes. Lisa Roy, Sourav Bhunya and Ankan Paul*. Angew. Chem. Int. Ed. 2014, 53, 12430. (Selected for Special Issue: Nanotechnology & Nanomaterials, Nanotoxicology & Nanomedicine) [Link]

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Electric-field-induced Spontaneous Magnetization …

Kang H. S. Theoretical study of boron nitride nanotubes with defects in nitrogen-rich synthesis. J. Phys. Chem. B 110, 4621–4628 (2006). Li F., Zhu Z., Zhao M. & Xia Y. Ab initio calculations on the magnetic properties of hydrogenated boron nitride nanotubes. J. Phys. Chem. C 112, 16231–16235 (2008).

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Ab initio calculations on the magnetic properties of ...

2020-8-1 · Ab initio local spin density approximation calculations were performed to study the magnetic properties of hydrogenated boron nitride nanotubes (H-BNNTs). It is found that the adsorption of a single H atom on the external surface of BNNT can induce spontaneous magnetization in the H-BNNTs, whereas no magnetism is observed when two H atoms are adsorbed on two neighboring N atoms or …

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Suitability of Hydrogenated Boron Nitride Nanotubes …

2020-9-25 · Hydrogenated Boron Nitride Nanotubes are being developed with the general aim of being used in various areas of radiation protection, including the hulls of spacecrafts. I am not qualified enough to answer this from a perspective of science, but for fiction, …

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Suitability of Hydrogenated Boron Nitride Nanotubes …

2020-9-25 · Hydrogenated Boron Nitride Nanotubes are being developed with the general aim of being used in various areas of radiation protection, including the hulls of spacecrafts. I am not qualified enough to answer this from a perspective of science, but for fiction, …

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Polyimide nanocomposites with boron nitride-coated …

Polyimide nanocomposites with boron nitride-coated multi-walled carbon nanotubes (BN-c-MWCNTs) were successfully prepared with enhanced thermal conductivity and electrical insulation.The inorganic BN nano-layer on the MWCNT surface provides electrical insulation and prevents the formation of MWCNT electrically conductive networks in the PI matrix.

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Synthesis of boron nitride nanotubes and their …

Boron nitride nanotubes (BNNTs) have been increasingly investigated for use in a wide range of applications due to their unique physicochemical properties including high hydrophobicity, heat and electrical insulation, resistance to oxidation, and hydrogen storage capacity.

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High Purity and Yield of Boron Nitride Nanotubes …

Enhancement of the production yield of boron nitride nanotubes (BNNTs) with high purity was achieved using an amorphous boron-based precursor and a nozzle-type reactor. Use of a mixture of amorphous boron and Fe decreases the milling time for the preparation of the precursor for BNNTs synthesis, as well as the Fe impurity contained in the B/Fe interdiffused precursor nanoparticles by using a ...

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Synthesis of Amorphous Boron Nitride by Pressure …

Ying Chen, Jim Williams, Synthesis of Boron Nitride Nanotubes Using a Ball-Milling and Annealing Method, Nanoengineering of Structural, Functional and …

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Structural Characteristics of Hydrogenated Carbon …

Abstract The structural characteristics of perhydrogenated carbon and boron nitride nanotubes are determined by means of quantum chemical calculations. Two families of nanotubes are systematically ...

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Structural Characteristics of Hydrogenated Carbon …

The hydrogenated (110) boron nitride nanotubes prefer armchair orientation, the zigzag tubes being destabilized mainly by interactions between B H hydrogen atoms inside the tubes. It should be noted that pristine boron nitride nanotubes prefer zigzag orientation. 6 The attractive H H interactions between the hydrogenated sheets of cubic boron ...

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Symmetry breaking in boron nitride nanotubes. - …

2006-10-27 · Structural characteristics of hydrogenated carbon and boron nitride nanotubes: impact of H-H interactions. Tanskanen JT, Linnolahti M, Karttunen AJ, Pakkanen TA. Chemphyschem, 9(16):2390-2396, 01 Nov 2008 Cited by: 1 article | PMID: 18830994

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JP2013535002A - Boron nitride and boron nitride …

Nanocomposites containing light elements boron, nitrogen, carbon and hydrogen, such as boron nanoparticles, boron nitride nanotubes (BNNTs) and boron nitride nanoplatelets, well dispersed in a matrix, come in a variety of functional shapes. An effective

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Zig-zag boron nitride nanotubes functionalization …

Spin-polarized first-principles total-energy calculations have been performed in order to investigate the organic functionalization of zig-zag boron nitride nanotubes (BNNTs) with acetylene molecules. Calculations have been done within the periodic density functional theory (DFT), including van der Waals interactions. We have considered zig-zag (n, 0) BNNTs with n = 5, 10 and 15.

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High-Yield Synthesis of Boron Nitride ARTICLE …

2014-12-24 · ABSTRACT Boron nitride nanoribbons (BNNRs) are theorized to have interesting electronic and magnetic properties, but their high-yield synthesis remains challenging. Here we demonstrate that potassium-induced splitting of BN nanotubes (BNNTs) is an

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Hydrogen Storage in Boron Nitride and Carbon …

Boron nitride (BN) nanomaterials were synthesized from LaB6 and Pd/boron powder, and the hydrogen storage was investigated by differential thermogravimetric analysis, which showed possibility of hydrogen storage of 1–3 wt%. The hydrogen gas storage in BN and carbon (C) clusters was also investigated by molecular orbital calculations, which indicated possible hydrogen storage of 6.5 and 4.9 ...

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Acetylene chain reaction on hydrogenated boron …

Spin-polarized first-principles total-energy calculations have been performed to investigate the possible chain reaction of acetylene molecules mediated by hydrogen abstraction on hydrogenated hexagonal boron nitride monolayers. Calculations have been done within the periodic density functional theory (DFT), employing the PBE exchange correlation potential, with van der Waals corrections (vdW-DF).

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Electronic and magnetic control in fully-hydrogenated ...

2020-1-27 · Wang Y , Electronic properties of two-dimensional hydrogenated and semihydrogenated hexagonal boron nitride sheets, Phys Status Solidi-Rapid Res Lett 4:34–36, 2010. Crossref, ISI, Google Scholar; 8. Samarakoon DK, Wang XQ , Intrinsic half-metallicity in hydrogenated boron-nitride nanoribbons, Appl Phys Lett 100:103107, 2012.

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HRTEM and EELS Studies on the Amorphization of …

Mikhael Bechelany, Samuel Bernard, Arnaud Brioude, David Cornu, Pierre Stadelmann, Catherine Charcosset, Koffi Fiaty, Philippe Miele, Synthesis of Boron Nitride Nanotubes by a Template-Assisted Polymer Thermolysis Process, The Journal of Physical Chemistry C, …

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Direct observation of site-selective hydrogenation and ...

We report the structural analysis and spin-dependent band structure of hydrogenated boron nitride adsorbed on Ni(111). The atomic displacement studied by using the normal incidence X-ray standing wave (NIXSW) technique supports the H–B(fcc):N(top) model, in which hydrogen atoms are site-selectively chemisorb