Ab Initio Study of TEPA Adsorption on Pristine, Al and Si Doped Carbon and Boron Nitride Nanotubes
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Inorganic and Organometallic Polymers and Materials"
DOI: 10.1007/s10904-020-01677-5
Abstract: The present first principles study entails the adsorption behavior of N, Nʹ, Nʺ-triethylenephosphoramide (TEPA) drug over the pristine, Si- and Al-doped (5, 5) armchair single-wall carbon and boron-nitride nanotubes (SWCNTs and SWBNNTs). Density functional theory… read more here.
Keywords: adsorption; pristine doped; carbon boron; boron nitride ... See more keywords
Titanium-doped carbon and boron nitride nanocages (Ti–$$\hbox {C}_{48}$$ and Ti–$$\hbox {B}_{24}\hbox {N}_{24}$$) as catalysts for $$\hbox {ClO} + 1/2\hbox {O}_{2} \rightarrow \hbox {ClO}_{2}$$ reaction: theoretical study
Sign Up to like & getrecommendations! Published in 2019 at "Bulletin of Materials Science"
DOI: 10.1007/s12034-019-1983-1
Abstract: The performances of Ti-doped carbon and boron nitride nanocages towards chloride monoxide (ClO) oxidation were examined. Details of mechanisms of oxidation of ClO on Ti-doped carbon and boron nitride nanocages were examined. Ti atoms of… read more here.
Keywords: doped carbon; carbon boron; hbox hbox; boron nitride ... See more keywords
Mechanical properties of sp3-bonded carbon and boron nitride 2D membranes: A first principles study
Sign Up to like & getrecommendations! Published in 2020 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2020.109635
Abstract: Abstract Transverse compression and chemical passivation of few graphene or hexagonal boron nitride layers have been shown to be viable means to form ultrathin membranes rich in sp 3 bonds exhibiting intriguing mechanical behaviors. Here,… read more here.
Keywords: carbon boron; boron nitride; nitride membranes; mechanical properties ... See more keywords
Second-order nonlinear optical property of carbon–boron–nitride heterostructure: Vertical carbon-segment into the BN nanosheet
Sign Up to like & getrecommendations! Published in 2021 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2021.113177
Abstract: Abstract Due to wide applications in optoelectronic field, carbon-boron-nitride materials have attracted considerable interest from scientists. In the present work, the structures and first hyperpolarizility (βtot) of three closed shell isoelectronic structures BNC-n (n = 1–3) were… read more here.
Keywords: carbon boron; carbon; boron nitride; carbon segment ... See more keywords
Effects of carbon and boron addition on microstructure and mechanical properties of TiAl alloys
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2017.08.211
Abstract: Abstract The effects of carbon or boron addition on microstructure, mechanical properties, phase composition and distribution of the carbides and borides in Ti-48Al alloys were studied in this paper. Carbon and boron were added into… read more here.
Keywords: carbon boron; boron addition; boron; effects carbon ... See more keywords
Selective sensing of 2,4,6-trinitrotoluene and triacetone triperoxide using carbon/boron nitride heteronanotubes
Sign Up to like & getrecommendations! Published in 2021 at "Materials today communications"
DOI: 10.1016/j.mtcomm.2021.102739
Abstract: Abstract The detection of reactive compounds represents a significant challenge. Here we demonstrate that heteronanotubes formed by covalently bonded carbon (CNT) and boron nitride (BN) nanotubes can be used to selectively sense trinitrotoluene (TNT) and… read more here.
Keywords: boron nitride; nitride heteronanotubes; triacetone triperoxide; carbon boron ... See more keywords
Reversible carbon–boron bond formation at platinum centers through σ-BH complexes†
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Science"
DOI: 10.1039/d0sc05522k
Abstract: A reversible carbon–boron bond formation has been observed in the reaction of the coordinatively unsaturated, cyclometalated, Pt(ii) complex [Pt(ItBuiPr′)(ItBuiPr)][BArF], 1, with tricoordinated boranes HBR2. X-ray diffraction studies provided structural snapshots of the sequence of reactions… read more here.
Keywords: carbon; boron bond; carbon boron; formation ... See more keywords
Carbon-boron clathrates as a new class of sp3-bonded framework materials
Sign Up to like & getrecommendations! Published in 2020 at "Science Advances"
DOI: 10.1126/sciadv.aay8361
Abstract: The realization of a novel guest/host carbon-boron sp3 framework opens the door for a new class of 3D carbon-based materials. Carbon-based frameworks composed of sp3 bonding represent a class of extremely lightweight strong materials, but… read more here.
Keywords: new class; carbon boron; sp3; boron ... See more keywords
First-Principle Studies of the Structural, Electronic, and Optical Properties of Double-Walled Carbon Boron Nitride Nanostructures Heterosystem under Various Interwall Distances
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemistry"
DOI: 10.1155/2023/4574604
Abstract: Structural, electronic, and optical properties of a new combined system of carbon and boron nitride nanotubes are studied using the DFT first principles as implemented in Quantum ESPRESSO codes. The corrections to the quasi-particle energies… read more here.
Keywords: structural electronic; boron nitride; carbon boron; optical properties ... See more keywords