B-doped single-walled carbon nanotubes have been synthesized from sodium tetraphenyl borate and record incorporation percentages of B heteroatoms have been found in this material as-synthesized. However, carbonaceous impurities, besides other byproducts, can still contain boron and therefore exhibit various types of competing bonding environments. To circumvent this issue, which has constantly hindered a conclusive insight to the existing bonding environments in materials alike, we have employed a purification method, which leaves ∼7% at. of B atoms of the total sample composition almost exclusively in the sp configuration. This record B substitutional doping, together with the identification of the competing bonding environments are revealed here unambiguously from X-ray photoelectron spectroscopy. The doping level in the purified tubes is about an order of magnitude larger than in other B-doped single-walled tubes even without purification, and brings the state-of-the-art closer to the controlled applicability of this material.
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http://dx.doi.org/10.1021/acsomega.8b03031 | DOI Listing |
RSC Adv
August 2023
Centre for Applied Physics and Radiation Technologies, School of Engineering and Technology, Sunway University Bandar Sunway 47500 Selangor Malaysia
This work investigates the structural, elastic, electronic, and photoabsorption properties of boron- (N-deficient) and nitrogen- (B-deficient) doped single-walled boron nitride nanotube (SWBNNT) for photocatalytic applications for the first time. All calculations of the optimized systems were performed with DFT quantum simulation codes. The results of the structural analysis showed that SWBNNT is stable to both B and N dopants.
View Article and Find Full Text PDFNanomaterials (Basel)
September 2021
Department of Solid State Engineering, University of Chemistry and Technology Prague, 166 28 Prague, Czech Republic.
The versatility of the arrangement of C atoms with the formation of different allotropes and phases has led to the discovery of several new structures with unique properties. Carbon nanomaterials are currently very attractive nanomaterials due to their unique physical, chemical, and biological properties. One of these is the development of superconductivity, for example, in graphite intercalated superconductors, single-walled carbon nanotubes, B-doped diamond, etc.
View Article and Find Full Text PDFJ Biomol Struct Dyn
October 2020
Chemistry Department, University of Birjand, Birjand, Iran.
We report a quantum mechanics calculation and molecular dynamics simulation study of Carmustine drug (BNU) adsorption on the surface of nitrogen (N) and boron (B) doped-functionalized single-walled carbon nanotubes. The stability of the optimized complexes is determined on the basis of relative adsorption energy (ΔE). The ΔE results claim that drug molecule tends to adsorb on the nitrogen and boron doped functionalized tubes with the energy values in the range of -61.
View Article and Find Full Text PDFACS Omega
January 2019
Faculty of Physics. University of Vienna, Boltzmanngasse 5, A-1090 Vienna, Austria.
B-doped single-walled carbon nanotubes have been synthesized from sodium tetraphenyl borate and record incorporation percentages of B heteroatoms have been found in this material as-synthesized. However, carbonaceous impurities, besides other byproducts, can still contain boron and therefore exhibit various types of competing bonding environments. To circumvent this issue, which has constantly hindered a conclusive insight to the existing bonding environments in materials alike, we have employed a purification method, which leaves ∼7% at.
View Article and Find Full Text PDFJ Mol Graph Model
August 2017
Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Malaysia.
Carbon nanotubes (CNTs) have received enormous attention due to their fascinating properties to be used in various applications including electronics, sensing, energy storage and conversion. The first principles calculations within density functional theory (DFT) have been carried out in order to investigate the structural, electronic and optical properties of un-doped and doped CNT nanostructures. O, CO, and CHOH have been chosen as gas molecules to study the adsorption properties based on zigzag (8,0) SWCNTs.
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