Related papers: Boron Nitride Nanotubes as Efficient Surface Absor…
We investigate the adsorption of the nucleic acid bases, adenine (A), guanine (G), cytosine (C), thymine (T) and uracil (U) on the outer wall of a high curvature semiconducting single-walled boron nitride nanotube (BNNT) by first principles…
Surface interaction is extremely important to both fundamental research and practical application. Physisorption can induce shape and structural distortion (i.e. conformational changes) in macromolecular and biomolecular adsorbates, but…
We studied various gas molecules (NO$_2$, O$_2$, NH$_3$, N$_2$, CO$_2$, CH$_4$, H$_2$O, H$_2$, Ar) on single-walled carbon nanotubes (SWNTs) and bundles using first principles methods. The equilibrium position, adsorption energy, charge…
Boron nitride nanotubes (BNNTs) are of intense scientific interests due to their unique physiochemical properties and prospective applications in various nanotechnologies. A critical problem hampering the application processing of BNNTs is…
We investigated the interaction of the pesticide chlorothalonil (CLT) with single-walled carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) using density functional theory (DFT) with the SIESTA code. Structural, energetic, and…
We present a theoretical study of the optical absorption spectrum of small boron-nitride and carbon nanotubes using time-dependent density-functional theory and the random phase approximation. Both for C and BN tubes, the absorption of…
The electronic structures of boron nitride nanotubes (BNNTs) doped by organic molecules are investigated with density functional theory. Electrophilic molecule introduces acceptor states in the wide gap of BNNT close to the valence band…
Spin defects in semiconductors are widely investigated for various applications in quantum sensing. Conventional host materials such as diamond and hexagonal boron nitride (hBN) provide bulk or low-dimensional platforms for optically…
Boron nitride is a promising material for nanotechnology applications due to its two-dimensional graphene-like, insulating, and highly-resistant structure. Recently it has received a lot of attention as a substrate to grow and isolate…
A high-yield production of high-quality boron-nitride nanotubes (BNNTs) was reported recently in several publications. A boron-rich material is evaporated by a laser or plasma in a nitrogen-rich atmosphere to supply precursor gaseous…
Atom-like defects in two-dimensional (2D) hexagonal boron nitride (hBN) have recently emerged as a promising platform for quantum information science. Here we investigate single-photon emissions from atomic defects in boron nitride…
We use DFT to study the effect of molecular adsorbates on the conductance of metallic carbon nanotubes. The five molecules considered (NO2, NH2, H, COOH, OH) lead to similar scattering of the electrons. The adsorption of a single molecule…
The adsorption behaviour of hazardous gas molecules, namely nitrogen dioxide (NO$_2$) and ammonia (NH$_3$), on phosphorene nanosheet (PNS) was explored by means of ab initio technique. To improve the structural solidity of pristine PNS, we…
Atomically thin boron nitride (BN) nanosheets have many properties desirable for surface enhanced Raman spectroscopy (SERS). BN nanosheets have a strong surface adsorption capability towards airborne hydrocarbon and aromatic molecules. For…
Near-field spectroscopy has been extensively applied recently to analyze collective optical properties of materials at the nanoscale. However, vibrations of small molecules were only recognizable in close proximity to a metallic resonator.…
This computational study investigates glyphosate adsorption mechanisms on hydroxyl-functionalized carbon nanotubes (CNTs) as an alternative approach for environmental remediation. Single-walled CNTs with (10,0) zigzag chirality were…
(1) Introduction: Nanoparticles have multiple applications, including drug delivery systems, biosensing, and carbon capture. Non-Einstein-like viscosity reduction has been reported in nanoparticle-polymer blends at low nanoparticle…
Two-dimensional (2D) boron-based materials have gained increasing interest due to their exceptional physicochemical properties and potential technological applications. In this way, borospherenes, a 2D Boron-based fullerene-like lattice…
The polarized fluorescence emission of organic fluorophores has been extensively studied in photonics and is increasingly exploited in single molecule scale bio-imaging. Expanding the polarization properties of compact molecular assemblies…
Why is the question in the title pertinent? Toxic gases, which are detrimental to both human health and the environment, have been released in greater quantities as a result of industrial development. These gases necessitate capture,…